Mrv0541 01111302022D
28 31 0 0 0 0 999 V2000
-1.4828 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1973 -0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1973 -0.9068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4828 -1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 -0.9068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7683 -0.0818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0538 -1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 -0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 -0.0818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0538 0.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9117 0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9117 -1.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 -1.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 -2.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4856 -0.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 -0.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6937 0.0066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0538 -2.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7158 -1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2589 0.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 0.7432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 0.7432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6262 -0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3406 -1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6262 -0.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0551 -0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7696 -1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0552 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
6 5 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 6 0 0 0
5 13 1 6 0 0 0
13 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
15 16 1 0 0 0 0
9 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
19 17 1 0 0 0 0
17 20 1 6 0 0 0
9 21 1 1 0 0 0
6 22 1 6 0 0 0
12 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM030685
> <DATABASE_NAME>
chemdb
> <SMILES>
[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(CO)C(C)(C[C@H]1O)C21CO1)OC(=O)CC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C20H30O6/c1-11(2)5-16(23)25-14-8-19(9-21)15(6-12(14)3)26-17-13(22)7-18(19,4)20(17)10-24-20/h6,11,13-15,17,21-22H,5,7-10H2,1-4H3/t13-,14+,15-,17-,18?,19-,20?/m1/s1
> <INCHI_KEY>
RCFUVEKOPPKTBN-UBOCPNNGSA-N
> <FORMULA>
C20H30O6
> <MOLECULAR_WEIGHT>
366.4486
> <EXACT_MASS>
366.204238692
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
39.285171721119674
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2'R,4'S,7'R,9'R,10'R)-10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate
> <ALOGPS_LOGP>
1.12
> <JCHEM_LOGP>
1.0561828833333324
> <ALOGPS_LOGS>
-2.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.043388868633038
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.02729721126093
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8016336181211834
> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001
> <JCHEM_REFRACTIVITY>
94.03269999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.13e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2'R,4'S,7'R,9'R,10'R)-10'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate
> <JCHEM_VEBER_RULE>
0
> <NAME>
Sporotrichiol
> <CAS>
101401-89-2
$$$$