Mrv1572004221606132D          

 34 37  0  0  1  0            999 V2000
    4.3570   -3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1029   -2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9322   -3.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293   -4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5437   -3.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5437   -0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293   -3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4003   -2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2288   -4.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858   -2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4083   -4.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2582   -2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5437   -2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2582   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293   -2.1779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1148   -2.5904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1148   -3.4154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4003   -3.8279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6438   -3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858   -3.4154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0727   -3.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9727   -0.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438   -3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583   -4.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1148   -1.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4003   -3.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1148   -4.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466   -4.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  3  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  1  0  0  0  0
 24 23  1  0  0  0  0
 25  9  1  0  0  0  0
 26  3  1  6  0  0  0
 26 16  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  1  0  0  0
 27 17  1  0  0  0  0
 27 26  1  0  0  0  0
 28 20  2  0  0  0  0
 29 25  2  0  0  0  0
 30 25  1  0  0  0  0
 27 30  1  6  0  0  0
 21 31  1  6  0  0  0
 22 32  1  1  0  0  0
 23 33  1  6  0  0  0
 24 34  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019899

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@@](OC(=O)CCCCCC)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1

> <INCHI_KEY>
APTGJECXMIKIET-WOSSHHRXSA-N

> <FORMULA>
C27H38O3

> <MOLECULAR_WEIGHT>
410.598

> <EXACT_MASS>
410.282095084

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.83341713080117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl heptanoate

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
6.137163854666666

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.278292075505902

> <JCHEM_PKA_STRONGEST_BASIC>
-4.726233695627063

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
119.60689999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sovel

> <JCHEM_VEBER_RULE>
0

> <NAME>
Noristerat

> <CAS>
3836-23-5

$$$$