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

C29H48O3 — CID 163542864

IUPAC(2S)-2-[(3S,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(oxan-4-yl)propan-1-one
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)C(=O)C4CCOCC4)CC[C@@H]32)C1
InChIInChI=1S/C29H48O3/c1-5-29(31)15-14-27(3)21(18-29)6-7-22-24-9-8-23(28(24,4)13-10-25(22)27)19(2)26(30)20-11-16-32-17-12-20/h19-25,31H,5-18H2,1-4H3/t19-,21-,22-,23?,24-,25-,27-,28+,29-/m0/s1
InChIKeyFCPFLPFQXIBJKZ-OBSCRGPVSA-N
MW444.70 g/mol
LogP6.42
Rot. Bonds4

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

(2S)-2-[(3S,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(oxan-4-yl)propan-1-one (PubChem CID 163542864) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (2S)-2-[(3S,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(oxan-4-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(3S,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(oxan-4-yl)propan-1-one
PubChem CID163542864
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(2S)-2-[(3S,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(oxan-4-yl)propan-1-one
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)C(=O)C4CCOCC4)CC[C@@H]32)C1
InChIInChI=1S/C29H48O3/c1-5-29(31)15-14-27(3)21(18-29)6-7-22-24-9-8-23(28(24,4)13-10-25(22)27)19(2)26(30)20-11-16-32-17-12-20/h19-25,31H,5-18H2,1-4H3/t19-,21-,22-,23?,24-,25-,27-,28+,29-/m0/s1
InChIKeyFCPFLPFQXIBJKZ-OBSCRGPVSA-N
XLogP6.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R,5R,8R,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146660049
(3S)-3-ethyl-17-[(2S)-3-hydroxy-4-methylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167251740
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1R,2S)-1-cyclopropyl-1-hydroxypropan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 171642816
(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146483236
(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134455113
(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane
CID 158859087
CID 159779265
CID 159779265
(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-4-cyclopentyl-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134455041
(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-4-(4-fluoro-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158627759
(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-5-(oxan-4-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-(oxan-4-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-5-(oxan-4-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-5-(oxan-4-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;sulfane
CID 163865395
(3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane
CID 172574902
(3S,5S,9S,13R,14S,17R)-3-ethyl-17-[(3R)-7-hydroxy-7-methyloctan-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167490506

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(oxan-4-yl)propan-1-one?
The IUPAC name of (2S)-2-[(3S,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(oxan-4-yl)propan-1-one (CID 163542864) is (2S)-2-[(3S,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(oxan-4-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[(3S,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(oxan-4-yl)propan-1-one?
The canonical SMILES for (2S)-2-[(3S,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(oxan-4-yl)propan-1-one is CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)C(=O)C4CCOCC4)CC[C@@H]32)C1.
What is the InChIKey of (2S)-2-[(3S,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(oxan-4-yl)propan-1-one?
The InChIKey is FCPFLPFQXIBJKZ-OBSCRGPVSA-N. The full InChI is InChI=1S/C29H48O3/c1-5-29(31)15-14-27(3)21(18-29)6-7-22-24-9-8-23(28(24,4)13-10-25(22)27)19(2)26(30)20-11-16-32-17-12-20/h19-25,31H,5-18H2,1-4H3/t19-,21-,22-,23?,24-,25-,27-,28+,29-/m0/s1.
What are the key properties of (2S)-2-[(3S,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(oxan-4-yl)propan-1-one?
(2S)-2-[(3S,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(oxan-4-yl)propan-1-one has a molecular weight of 444.70 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-(oxan-4-yl)propan-1-one is sourced from PubChem (CID 163542864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).