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

C28H47NO2 — CID 163014082

IUPAC(3S,5R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESC[C@@H]1CC[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)N(C)C1
InChIInChI=1S/C28H47NO2/c1-17-6-9-25(29(5)16-17)18(2)21-7-8-22-20-15-26(31)24-14-19(30)10-12-28(24,4)23(20)11-13-27(21,22)3/h17-25,30H,6-16H2,1-5H3/t17-,18+,19+,20+,21-,22+,23+,24+,25+,27-,28-/m1/s1
InChIKeyHEOBUSMYCWXIQQ-FADCKBKGSA-N
MW429.69 g/mol
LogP5.55
Rot. Bonds2

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

(3S,5R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 163014082) has the molecular formula C28H47NO2 and a molecular weight of 429.69 g/mol. Its IUPAC name is (3S,5R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3S,5R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID163014082
Molecular FormulaC28H47NO2
Molecular Weight429.69 g/mol
Exact Mass429.36
IUPAC Name(3S,5R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESC[C@@H]1CC[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)N(C)C1
InChIInChI=1S/C28H47NO2/c1-17-6-9-25(29(5)16-17)18(2)21-7-8-22-20-15-26(31)24-14-19(30)10-12-28(24,4)23(20)11-13-27(21,22)3/h17-25,30H,6-16H2,1-5H3/t17-,18+,19+,20+,21-,22+,23+,24+,25+,27-,28-/m1/s1
InChIKeyHEOBUSMYCWXIQQ-FADCKBKGSA-N
XLogP5.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S,5S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 44583920
16-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163091024
(3S,4aR,6aS,6bS,9R,10R,10aR,11aR,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one
CID 162984240
6-[1-(3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-3-methyl-3,4-dihydro-2H-pyridin-5-one
CID 74038998
(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 10472702
(3S,10R,13R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 59244196
17-(5,6-dimethylheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 73229505
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,4S)-4-methylhexan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170520155
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 12526642
(10R,13R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 134877976
(3S,5S,8R,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 11881059
(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262070

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (3S,5R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 163014082) is (3S,5R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3S,5R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3S,5R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is C[C@@H]1CC[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)N(C)C1.
What is the InChIKey of (3S,5R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is HEOBUSMYCWXIQQ-FADCKBKGSA-N. The full InChI is InChI=1S/C28H47NO2/c1-17-6-9-25(29(5)16-17)18(2)21-7-8-22-20-15-26(31)24-14-19(30)10-12-28(24,4)23(20)11-13-27(21,22)3/h17-25,30H,6-16H2,1-5H3/t17-,18+,19+,20+,21-,22+,23+,24+,25+,27-,28-/m1/s1.
What are the key properties of (3S,5R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
(3S,5R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 429.69 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 163014082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).