(4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one

C21H32O3 — CID 18635339

IUPAC(4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
SMILESC#CC[C@]12CCC(=O)C[C@]1(O)CC[C@H]1C[C@](C)(C(C)(C)O)CC[C@@H]12
InChIInChI=1S/C21H32O3/c1-5-9-20-11-7-16(22)14-21(20,24)12-6-15-13-19(4,18(2,3)23)10-8-17(15)20/h1,15,17,23-24H,6-14H2,2-4H3/t15-,17-,19+,20+,21+/m0/s1
InChIKeyVHZZIUYQVKJVOI-QFOJKKOJSA-N
MW332.48 g/mol
LogP3.47
Rot. Bonds2

About (4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one

(4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one (PubChem CID 18635339) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
PubChem CID18635339
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
SMILESC#CC[C@]12CCC(=O)C[C@]1(O)CC[C@H]1C[C@](C)(C(C)(C)O)CC[C@@H]12
InChIInChI=1S/C21H32O3/c1-5-9-20-11-7-16(22)14-21(20,24)12-6-15-13-19(4,18(2,3)23)10-8-17(15)20/h1,15,17,23-24H,6-14H2,2-4H3/t15-,17-,19+,20+,21+/m0/s1
InChIKeyVHZZIUYQVKJVOI-QFOJKKOJSA-N
XLogP3.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4aS)-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
CID 88627008
(4aR,7R)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 11424984
(4aR)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70389135
(4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70389132
(4aR,4bS,7S,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 14650832
(5R,8R,9S,10R,13S,14S)-5-hydroxy-13-methyl-10-prop-1-ynyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 67924819
5,17-dihydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14311689
(5S,8S,9R,10S,13S,14R)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 124837205
(5S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 99565001
(5S,8S,9S,10R,13R,14R)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11890309
(3S,5R,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-13-methyl-10-prop-2-ynyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 54228090
(5R,8S,9S,10S,13S,14S,17S)-17-acetyl-5-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157452822

Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
The IUPAC name of (4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one (CID 18635339) is (4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one.
What is the SMILES notation for (4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
The canonical SMILES for (4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one is C#CC[C@]12CCC(=O)C[C@]1(O)CC[C@H]1C[C@](C)(C(C)(C)O)CC[C@@H]12.
What is the InChIKey of (4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
The InChIKey is VHZZIUYQVKJVOI-QFOJKKOJSA-N. The full InChI is InChI=1S/C21H32O3/c1-5-9-20-11-7-16(22)14-21(20,24)12-6-15-13-19(4,18(2,3)23)10-8-17(15)20/h1,15,17,23-24H,6-14H2,2-4H3/t15-,17-,19+,20+,21+/m0/s1.
What are the key properties of (4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
(4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one has a molecular weight of 332.48 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one is sourced from PubChem (CID 18635339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).