Mrv1572004201615512D 69 76 0 0 1 0 999 V2000 5.0830 -0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8148 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3255 -2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7161 -0.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -4.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6836 0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 -1.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 4.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 4.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3041 0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 4.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 3.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1742 -0.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4741 -0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 -0.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 -2.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6849 -2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3705 0.4600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1001 3.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 2.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 3.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3261 -1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 -0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 2.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 -0.5675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8627 -1.6770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2738 -1.9020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1393 1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 -2.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 0.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4037 -1.0873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9926 -0.8623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9641 1.3216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5033 -2.1969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2155 2.4951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 1.6006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 0.2473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 -1.8052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -2.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 -1.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2573 0.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5807 -3.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9740 -0.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 -2.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 0.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 2.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -2.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6759 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6759 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8509 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5009 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6759 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 1.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -0.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6483 -2.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -1.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 10 9 2 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 15 11 2 0 0 0 0 17 11 1 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 27 3 1 0 0 0 0 28 22 1 0 0 0 0 28 23 1 0 0 0 0 28 24 1 0 0 0 0 29 12 2 0 0 0 0 30 14 1 0 0 0 0 30 29 1 0 0 0 0 31 20 2 0 0 0 0 32 20 1 0 0 0 0 33 13 2 0 0 0 0 33 29 1 0 0 0 0 34 21 2 0 0 0 0 34 31 1 0 0 0 0 35 21 1 0 0 0 0 35 32 2 0 0 0 0 36 30 2 0 0 0 0 42 7 1 6 0 0 0 42 22 1 0 0 0 0 42 25 1 0 0 0 0 43 8 1 1 0 0 0 43 15 1 0 0 0 0 43 37 1 0 0 0 0 43 39 1 0 0 0 0 44 16 1 0 0 0 0 44 31 1 1 0 0 0 44 37 1 0 0 0 0 44 38 1 0 0 0 0 45 23 1 0 0 0 0 45 32 1 6 0 0 0 45 36 1 0 0 0 0 45 40 1 1 0 0 0 46 38 1 0 0 0 0 46 39 1 0 0 0 0 46 41 1 1 0 0 0 47 33 1 0 0 0 0 47 36 1 0 0 0 0 48 18 1 0 0 0 0 48 24 1 0 0 0 0 48 25 1 0 0 0 0 49 17 1 0 0 0 0 49 19 1 0 0 0 0 49 37 1 0 0 0 0 50 26 1 0 0 0 0 50 34 1 0 0 0 0 50 38 1 0 0 0 0 51 26 2 0 0 0 0 52 27 2 0 0 0 0 53 40 2 0 0 0 0 54 41 2 0 0 0 0 42 55 1 1 0 0 0 46 56 1 6 0 0 0 57 4 1 0 0 0 0 57 35 1 0 0 0 0 58 5 1 0 0 0 0 58 40 1 0 0 0 0 59 6 1 0 0 0 0 59 41 1 0 0 0 0 60 27 1 0 0 0 0 39 60 1 1 0 0 0 65 61 1 0 0 0 0 65 62 1 0 0 0 0 65 63 2 0 0 0 0 65 64 2 0 0 0 0 28 66 1 1 0 0 0 37 67 1 1 0 0 0 38 68 1 6 0 0 0 39 69 1 1 0 0 0 M END > CHEM016101 > chemdb > OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@@](O)(C(=O)OC)[C@]([H])(OC(C)=O)[C@]2(CC)C=CC3)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC > InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1 > AQTQHPDCURKLKT-JKDPCDLQSA-N > C46H58N4O14S > 923.04 > 922.367023738 > 9 > 123 > 86.7768881156967 > 1 > 3 > 0 > 0 > methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,13-tetraene-10-carboxylate; sulfuric acid > 3.36 > 3.128179157333334 > -4.44 > 1 > 9 > 2 > 14.405141780055722 > 10.849017536198744 > 8.66252417294725 > 171.16999999999996 > 221.48040000000006 > 10 > 0 > 3.00e-02 g/l > sulfuric acid; vincristine > 0 > Vincristine sulfate > 2068-78-2 $$$$