(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

C28H42O — CID 162900894

IUPAC(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
SMILESCC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CCC2=C3C=CC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,22,24,26,29H,11-16H2,1-6H3/t19-,20+,22-,24+,26-,27-,28+/m0/s1
InChIKeySHHHPKBCWIDXJY-OSPJQRDGSA-N
MW394.64 g/mol
LogP7.25
Rot. Bonds4

About (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

(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 (PubChem CID 162900894) has the molecular formula C28H42O and a molecular weight of 394.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162900894
Molecular FormulaC28H42O
Molecular Weight394.64 g/mol
Exact Mass394.32
IUPAC Name(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
SMILESCC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CCC2=C3C=CC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,22,24,26,29H,11-16H2,1-6H3/t19-,20+,22-,24+,26-,27-,28+/m0/s1
InChIKeySHHHPKBCWIDXJY-OSPJQRDGSA-N
XLogP7.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(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
(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
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 52931302
(3S,9R,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325861
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 177490369
(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
(5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one
CID 59653261
(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
(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
3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 138113652
17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 550570

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CCC2=C3C=CC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is SHHHPKBCWIDXJY-OSPJQRDGSA-N. The full InChI is InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,22,24,26,29H,11-16H2,1-6H3/t19-,20+,22-,24+,26-,27-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.64 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162900894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).