2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid

C30H48O3 — CID 18645591

IUPAC2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid
SMILESCC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]2(CC(=O)O)C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H48O3/c1-19(2)20(3)7-8-21(4)24-13-16-30(18-27(32)33)26-10-9-22-17-23(31)11-14-28(22,5)25(26)12-15-29(24,30)6/h7-8,10,19-25,31H,9,11-18H2,1-6H3,(H,32,33)/b8-7+/t20-,21-,22+,23+,24-,25+,28+,29-,30-/m1/s1
InChIKeyDTFKADXUWICRCT-WYKWKHFTSA-N
MW456.71 g/mol
LogP7.26
Rot. Bonds6

About 2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid

2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid (PubChem CID 18645591) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid
PubChem CID18645591
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid
SMILESCC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]2(CC(=O)O)C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H48O3/c1-19(2)20(3)7-8-21(4)24-13-16-30(18-27(32)33)26-10-9-22-17-23(31)11-14-28(22,5)25(26)12-15-29(24,30)6/h7-8,10,19-25,31H,9,11-18H2,1-6H3,(H,32,33)/b8-7+/t20-,21-,22+,23+,24-,25+,28+,29-,30-/m1/s1
InChIKeyDTFKADXUWICRCT-WYKWKHFTSA-N
XLogP7.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid with MolForge

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Related Compounds

(3S,5S,9R,10S,13S,14R,17R)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162959132
(3S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101281067
(3S,5S,9R,10S,13R,14R)-17-[(Z,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91746593
(3R,5S,9S,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7092800
(3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid
CID 93232994
10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 163014413
(2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol
CID 163072986
(10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol
CID 6439408
[(9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57373528
[17-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169180102
14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol
CID 85259762
(3S,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67827090

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid?
The IUPAC name of 2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid (CID 18645591) is 2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid is CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]2(CC(=O)O)C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid?
The InChIKey is DTFKADXUWICRCT-WYKWKHFTSA-N. The full InChI is InChI=1S/C30H48O3/c1-19(2)20(3)7-8-21(4)24-13-16-30(18-27(32)33)26-10-9-22-17-23(31)11-14-28(22,5)25(26)12-15-29(24,30)6/h7-8,10,19-25,31H,9,11-18H2,1-6H3,(H,32,33)/b8-7+/t20-,21-,22+,23+,24-,25+,28+,29-,30-/m1/s1.
What are the key properties of 2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid?
2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid has a molecular weight of 456.71 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S,9R,10S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl]acetic acid is sourced from PubChem (CID 18645591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).