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

C28H48O3 — CID 145439269

IUPAC(3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
SMILESC[C@H](CCC(C)(C)O)[C@H]1CC[C@H]2C3(C)CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C28H48O3/c1-18(10-12-24(2,3)30)20-8-9-22-27(6)13-11-19-16-25(4,31)14-15-26(19,5)23(27)21(29)17-28(20,22)7/h18-20,22-23,30-31H,8-17H2,1-7H3/t18-,19+,20-,22+,23-,25+,26+,27?,28-/m1/s1
InChIKeyQXMWEAVKUSVZKV-HLLKSKIKSA-N
MW432.69 g/mol
LogP6.15
Rot. Bonds4

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

(3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 145439269) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is (3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
PubChem CID145439269
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name(3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
SMILESC[C@H](CCC(C)(C)O)[C@H]1CC[C@H]2C3(C)CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C28H48O3/c1-18(10-12-24(2,3)30)20-8-9-22-27(6)13-11-19-16-25(4,31)14-15-26(19,5)23(27)21(29)17-28(20,22)7/h18-20,22-23,30-31H,8-17H2,1-7H3/t18-,19+,20-,22+,23-,25+,26+,27?,28-/m1/s1
InChIKeyQXMWEAVKUSVZKV-HLLKSKIKSA-N
XLogP6.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154030832
(3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230574
lithium;carbanide;(5R,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(3S,5R,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;oxolane
CID 159180766
(3S,5S,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methyloct-7-en-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 166170891
3,10,13-trimethyl-17-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123574838
(3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71509104
(3S,5S,8R,9S,10S,13R,14S)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170189064
(4R,7R)-7-[(3S,5S,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-4-methyloctane-1,4-diol
CID 144728564
(3R,5S,10S,13R,17R)-3-(fluoromethyl)-17-[(2R)-5-hydroxy-5-methylhexan-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 89434221
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,7,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 157388058
(5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 144728554
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
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Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one (CID 145439269) is (3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one is C[C@H](CCC(C)(C)O)[C@H]1CC[C@H]2C3(C)CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is QXMWEAVKUSVZKV-HLLKSKIKSA-N. The full InChI is InChI=1S/C28H48O3/c1-18(10-12-24(2,3)30)20-8-9-22-27(6)13-11-19-16-25(4,31)14-15-26(19,5)23(27)21(29)17-28(20,22)7/h18-20,22-23,30-31H,8-17H2,1-7H3/t18-,19+,20-,22+,23-,25+,26+,27?,28-/m1/s1.
What are the key properties of (3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one?
(3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 432.69 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,8,10,13-tetramethyl-1,2,4,5,6,7,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 145439269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).