1564
Mrv0541 02231215342D
26 29 0 0 1 0 999 V2000
7.5474 1.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6498 -1.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0987 -0.0653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0987 0.7597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3843 -0.4777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6698 -0.0653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8793 1.0111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9192 -0.4833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3843 1.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6698 0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8793 -0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3975 -1.3368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3606 0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6567 -1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 -1.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0987 1.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1546 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6257 1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 0.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1167 -1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3727 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1409 -1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 -1.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1685 -0.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9583 -0.8032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2415 0.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 1 0 0 0
2 23 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 24 1 6 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 1 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 1 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 6 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 1 0 0 0
9 10 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 1 0 0 0
14 15 1 0 0 0 0
15 22 2 0 0 0 0
17 21 1 0 0 0 0
21 23 1 0 0 0 0
22 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023386
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](C)CC2=CC(=O)CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1
> <INCHI_KEY>
IVFYLRMMHVYGJH-PVPPCFLZSA-N
> <FORMULA>
C21H32O2
> <MOLECULAR_WEIGHT>
316.4776
> <EXACT_MASS>
316.240230268
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
37.77128360682956
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2R,9S,10R,11S,14S,15S)-14-hydroxy-2,9,14,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
> <ALOGPS_LOGP>
3.55
> <JCHEM_LOGP>
3.933019062333334
> <ALOGPS_LOGS>
-4.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.564040768992434
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280731514980953
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
93.61659999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.12e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
calusterone
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB023386
> <GENERIC_NAME>
Calusterone
$$$$