(9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C28H40O4 — CID 156582410

IUPAC(9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C
InChIInChI=1S/C28H40O4/c1-16(7-8-17(2)26(3,4)32)21-14-23(30)25-20-10-9-18-13-19(29)11-12-27(18,5)22(20)15-24(31)28(21,25)6/h7-10,13,16-17,21-24,30-32H,11-12,14-15H2,1-6H3/b8-7+/t16-,17+,21-,22+,23+,24-,27+,28+/m1/s1
InChIKeyRDZXYBLXIRJYJG-LSJGDYQFSA-N
MW440.62 g/mol
LogP4.52
Rot. Bonds4

About (9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

(9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 156582410) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is (9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID156582410
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name(9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C
InChIInChI=1S/C28H40O4/c1-16(7-8-17(2)26(3,4)32)21-14-23(30)25-20-10-9-18-13-19(29)11-12-27(18,5)22(20)15-24(31)28(21,25)6/h7-10,13,16-17,21-24,30-32H,11-12,14-15H2,1-6H3/b8-7+/t16-,17+,21-,22+,23+,24-,27+,28+/m1/s1
InChIKeyRDZXYBLXIRJYJG-LSJGDYQFSA-N
XLogP4.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

12,15-dihydroxy-17-[1-(3-hydroxy-4,5,5-trimethyloxolan-2-yl)ethyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 163065900
(9S,10S,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162924311
(9R,10R,13R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 123854550
(9R,10R,13R,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162999240
(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 160694280
(9S,10S,13R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9-hydroxy-10,13-dimethyl-2,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53345947
(8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 177429575
(10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 163023067
methyl 2-[(8R,9S,10R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 57073060
4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid
CID 73190077
(3S,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162900894
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91402789

Frequently Asked Questions

What is the IUPAC name of (9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 156582410) is (9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1C[C@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C.
What is the InChIKey of (9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is RDZXYBLXIRJYJG-LSJGDYQFSA-N. The full InChI is InChI=1S/C28H40O4/c1-16(7-8-17(2)26(3,4)32)21-14-23(30)25-20-10-9-18-13-19(29)11-12-27(18,5)22(20)15-24(31)28(21,25)6/h7-10,13,16-17,21-24,30-32H,11-12,14-15H2,1-6H3/b8-7+/t16-,17+,21-,22+,23+,24-,27+,28+/m1/s1.
What are the key properties of (9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
(9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 440.62 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 156582410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).