(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

C28H40O2 — CID 53345947

IUPAC(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
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)C1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C
InChIInChI=1S/C28H40O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-25-10-9-21-17-22(29)13-14-27(21,6)28(25,30)16-15-26(23,24)5/h7-10,17-20,23,30H,11-16H2,1-6H3/b8-7+/t19-,20+,23?,26+,27-,28+/m0/s1
InChIKeyLBXKEOXMPCWMHO-QYEOWUMGSA-N
MW408.63 g/mol
LogP6.57
Rot. Bonds4

About (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

(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 (PubChem CID 53345947) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53345947
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name(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
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)C1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C
InChIInChI=1S/C28H40O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-25-10-9-21-17-22(29)13-14-27(21,6)28(25,30)16-15-26(23,24)5/h7-10,17-20,23,30H,11-16H2,1-6H3/b8-7+/t19-,20+,23?,26+,27-,28+/m0/s1
InChIKeyLBXKEOXMPCWMHO-QYEOWUMGSA-N
XLogP6.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(1R,9R,10R,13R,14R)-14-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyltetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione
CID 10622263
[(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-yl]urea
CID 69017041
(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
(8S,10R,13R,17R)-17-[(2R,5S)-5,6-dimethylhept-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 171157794
(9R,10R,13S,14S,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125029520
(9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125029518
(2R,5S,7R,9S,10S,15R,16R)-15-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-5,10-diol
CID 163029069

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H](C)/C=C/[C@@H](C)C1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is LBXKEOXMPCWMHO-QYEOWUMGSA-N. The full InChI is InChI=1S/C28H40O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-25-10-9-21-17-22(29)13-14-27(21,6)28(25,30)16-15-26(23,24)5/h7-10,17-20,23,30H,11-16H2,1-6H3/b8-7+/t19-,20+,23?,26+,27-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.63 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53345947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).