(6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one

C25H34O3 — CID 163592771

IUPAC(6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one
SMILESCCC[C@@H]1Cc2cc(O)ccc2C2CC[C@@]3(C)C(C[C@H]4CCC(=O)C[C@]43O)[C@@H]21
InChIInChI=1S/C25H34O3/c1-3-4-15-11-16-12-18(26)7-8-20(16)21-9-10-24(2)22(23(15)21)13-17-5-6-19(27)14-25(17,24)28/h7-8,12,15,17,21-23,26,28H,3-6,9-11,13-14H2,1-2H3/t15-,17-,21?,22?,23-,24+,25+/m1/s1
InChIKeyGQWMUYFHLXTTCZ-UVXLHZBGSA-N
MW382.54 g/mol
LogP4.98
Rot. Bonds2

About (6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one

(6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one (PubChem CID 163592771) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one.

Molecular Properties

Compound Name(6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one
PubChem CID163592771
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one
SMILESCCC[C@@H]1Cc2cc(O)ccc2C2CC[C@@]3(C)C(C[C@H]4CCC(=O)C[C@]43O)[C@@H]21
InChIInChI=1S/C25H34O3/c1-3-4-15-11-16-12-18(26)7-8-20(16)21-9-10-24(2)22(23(15)21)13-17-5-6-19(27)14-25(17,24)28/h7-8,12,15,17,21-23,26,28H,3-6,9-11,13-14H2,1-2H3/t15-,17-,21?,22?,23-,24+,25+/m1/s1
InChIKeyGQWMUYFHLXTTCZ-UVXLHZBGSA-N
XLogP4.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one with MolForge

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Related Compounds

(4bS,6aS,6bS,10aR,11aS,11bR,12R)-6a-methyl-8-methylidene-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthrene-2,6b-diol
CID 59631012
(6aS,6bS,8S,10aR)-6a-methyl-2-phenylmethoxy-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-6b,8-diol
CID 158058653
3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 144765022
(8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142627734
(7R,8S,9S,13R,14S,16S)-7-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 91390695
N-butyl-11-[(13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-N-methylundecanamide
CID 42615379
(4R,8R,9S,20R)-20-ethyl-16-(hydroxymethyl)-9-methylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,13(18),14,16-tetraen-8-ol
CID 58430146
(7S,13S)-3,7-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59103731
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
2-[2-[2-[4-[(7R,8R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetic acid
CID 138612080
N-butyl-11-[(7R,8S,9S,13S,14S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
CID 69477799
(6aS,6bS,8S,10aR,12R)-6a-methyl-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthrene-2,6b,8-triol;[(6aS,6bS,8S,10aR,12R)-6b,8-dihydroxy-6a-methyl-12-propyl-5,6,7,8,9,10,10a,11,11a,11b,12,13-dodecahydro-4bH-indeno[2,1-a]phenanthren-2-yl] benzoate;[(6aS,6bS,10aR,12R)-6b-hydroxy-6a-methyl-12-propyl-5,6,7,10,10a,11,11a,11b,12,13-decahydro-4bH-indeno[2,1-a]phenanthren-2-yl] benzoate;[(7R,13S,16R,17S)-17-hydroxy-13-methyl-16,17-bis(prop-2-enyl)-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate;[(4S,6S,8R,10S,11S,22R)-10-hydroxy-11-methyl-22-propyl-7-oxahexacyclo[12.8.0.02,11.04,10.06,8.015,20]docosa-15(20),16,18-trien-18-yl] benzoate;[(7R,13S,16R)-13-methyl-17-oxo-16-prop-2-enyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 158281110

Frequently Asked Questions

What is the IUPAC name of (6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one?
The IUPAC name of (6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one (CID 163592771) is (6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one.
What is the SMILES notation for (6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one?
The canonical SMILES for (6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one is CCC[C@@H]1Cc2cc(O)ccc2C2CC[C@@]3(C)C(C[C@H]4CCC(=O)C[C@]43O)[C@@H]21.
What is the InChIKey of (6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one?
The InChIKey is GQWMUYFHLXTTCZ-UVXLHZBGSA-N. The full InChI is InChI=1S/C25H34O3/c1-3-4-15-11-16-12-18(26)7-8-20(16)21-9-10-24(2)22(23(15)21)13-17-5-6-19(27)14-25(17,24)28/h7-8,12,15,17,21-23,26,28H,3-6,9-11,13-14H2,1-2H3/t15-,17-,21?,22?,23-,24+,25+/m1/s1.
What are the key properties of (6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one?
(6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one has a molecular weight of 382.54 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,6bS,10aR,11bR,12R)-2,6b-dihydroxy-6a-methyl-12-propyl-4b,5,6,7,9,10,10a,11,11a,11b,12,13-dodecahydroindeno[2,1-a]phenanthren-8-one is sourced from PubChem (CID 163592771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).