(5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C22H36O2 — CID 155798002

IUPAC(5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H36O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h14-15,17-20,23H,4-13H2,1-3H3/t14?,15-,17+,18-,19+,20+,21+,22-/m1/s1
InChIKeyXZOHJHICDUQYRZ-UQCYFTAASA-N
MW332.53 g/mol
LogP4.84
Rot. Bonds2

About (5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 155798002) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID155798002
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H36O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h14-15,17-20,23H,4-13H2,1-3H3/t14?,15-,17+,18-,19+,20+,21+,22-/m1/s1
InChIKeyXZOHJHICDUQYRZ-UQCYFTAASA-N
XLogP4.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 118905300
(5S,8R,9S,10S,13R,14S,17R)-17-butan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70537404
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 22211699
(5R,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 86289620
4-[(5R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162477961
(4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7055678
(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054
(2S)-2-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid;hydrate
CID 139055919
methyl 4-[(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59188316
methyl (4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 7056814
methyl 4-[(5R,10S,13R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 18869233

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 155798002) is (5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CC(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is XZOHJHICDUQYRZ-UQCYFTAASA-N. The full InChI is InChI=1S/C22H36O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h14-15,17-20,23H,4-13H2,1-3H3/t14?,15-,17+,18-,19+,20+,21+,22-/m1/s1.
What are the key properties of (5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 332.53 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 155798002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).