(5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one

C28H48O3 — CID 176656880

IUPAC(5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O3/c1-18(8-7-14-25(2,3)30)20-11-12-21-19-9-10-23-24(29)28(6,31)17-16-27(23,5)22(19)13-15-26(20,21)4/h18-23,30-31H,7-17H2,1-6H3/t18-,19+,20-,21+,22+,23+,26-,27-,28?/m1/s1
InChIKeyRYJPCTQLXMEFGX-RBHPUTOSSA-N
MW432.69 g/mol
LogP6.15
Rot. Bonds5

About (5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one

(5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one (PubChem CID 176656880) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is (5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one.

Molecular Properties

Compound Name(5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
PubChem CID176656880
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name(5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O3/c1-18(8-7-14-25(2,3)30)20-11-12-21-19-9-10-23-24(29)28(6,31)17-16-27(23,5)22(19)13-15-26(20,21)4/h18-23,30-31H,7-17H2,1-6H3/t18-,19+,20-,21+,22+,23+,26-,27-,28?/m1/s1
InChIKeyRYJPCTQLXMEFGX-RBHPUTOSSA-N
XLogP6.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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 (5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451625
(3S,5S,8R,9S,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176746853
(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,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 169103282
(3S,4R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 169089578
(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 164578012
(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
(4R,8S,9S,10R,13R,14S,17R)-3,3,4-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
CID 175448766
17-(5-hydroxy-5-methylhexan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 78091681
3-hydroxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23063843
(2R,5S,8R,9S,10S,13R,14S,17R)-2-hydroxy-2,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10409691
(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

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one?
The IUPAC name of (5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one (CID 176656880) is (5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one.
What is the SMILES notation for (5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one?
The canonical SMILES for (5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one?
The InChIKey is RYJPCTQLXMEFGX-RBHPUTOSSA-N. The full InChI is InChI=1S/C28H48O3/c1-18(8-7-14-25(2,3)30)20-11-12-21-19-9-10-23-24(29)28(6,31)17-16-27(23,5)22(19)13-15-26(20,21)4/h18-23,30-31H,7-17H2,1-6H3/t18-,19+,20-,21+,22+,23+,26-,27-,28?/m1/s1.
What are the key properties of (5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one?
(5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one has a molecular weight of 432.69 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one is sourced from PubChem (CID 176656880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).