(8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

C25H39NO2 — CID 123708517

IUPAC(8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILESCC1C=C2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(C4CCCCN4)C(=O)C[C@H]3[C@H]12
InChIInChI=1S/C25H39NO2/c1-15-12-16-13-17(27)7-9-24(16,2)18-8-10-25(3)19(22(15)18)14-21(28)23(25)20-6-4-5-11-26-20/h12,15,17-20,22-23,26-27H,4-11,13-14H2,1-3H3/t15?,17?,18-,19+,20?,22-,23?,24+,25+/m1/s1
InChIKeyQYQUOIGTFXFNSM-HHSFSKROSA-N
MW385.59 g/mol
LogP4.49
Rot. Bonds1

About (8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

(8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (PubChem CID 123708517) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
PubChem CID123708517
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name(8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILESCC1C=C2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(C4CCCCN4)C(=O)C[C@H]3[C@H]12
InChIInChI=1S/C25H39NO2/c1-15-12-16-13-17(27)7-9-24(16,2)18-8-10-25(3)19(22(15)18)14-21(28)23(25)20-6-4-5-11-26-20/h12,15,17-20,22-23,26-27H,4-11,13-14H2,1-3H3/t15?,17?,18-,19+,20?,22-,23?,24+,25+/m1/s1
InChIKeyQYQUOIGTFXFNSM-HHSFSKROSA-N
XLogP4.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one with MolForge

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Related Compounds

(8S,9R,10R,13S,14S)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70622313
(3S,7S,8R,9S,10R,13S,14S)-17-cyclohexyl-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224877
(3R,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-4-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226054
(3R,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125462948
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802
(3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320
(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162
1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-7-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 57299875
(3R,7R,8R,9S,10R,13S,14S,16S,17S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
CID 68996033
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-oxazol-5-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 67225242
(7S,10R,13R,17S)-3,7,10,13,17-pentamethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 58770124

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (CID 123708517) is (8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is CC1C=C2CC(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(C4CCCCN4)C(=O)C[C@H]3[C@H]12.
What is the InChIKey of (8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is QYQUOIGTFXFNSM-HHSFSKROSA-N. The full InChI is InChI=1S/C25H39NO2/c1-15-12-16-13-17(27)7-9-24(16,2)18-8-10-25(3)19(22(15)18)14-21(28)23(25)20-6-4-5-11-26-20/h12,15,17-20,22-23,26-27H,4-11,13-14H2,1-3H3/t15?,17?,18-,19+,20?,22-,23?,24+,25+/m1/s1.
What are the key properties of (8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
(8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 385.59 g/mol, XLogP of 4.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-3-hydroxy-7,10,13-trimethyl-17-piperidin-2-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 123708517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).