(3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

C38H52O3 — CID 129013246

IUPAC(3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILESCC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CC=C(c4ccccc4)c4ccccc4)[C@@]3(C)[C@@H](O)CC2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C38H52O3/c1-5-28-32-22-27(39)20-21-37(32,3)33-23-34(40)38(4)30(18-19-31(38)35(33)36(28)41)24(2)16-17-29(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,17,24,27-28,30-36,39-41H,5,16,18-23H2,1-4H3/t24-,27-,28-,30-,31?,32+,33?,34+,35?,36?,37+,38-/m1/s1
InChIKeyKKXZDSWZUMMACB-YPUGJUNGSA-N
MW556.83 g/mol
LogP7.74
Rot. Bonds6

About (3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

(3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (PubChem CID 129013246) has the molecular formula C38H52O3 and a molecular weight of 556.83 g/mol. Its IUPAC name is (3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol.

Molecular Properties

Compound Name(3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
PubChem CID129013246
Molecular FormulaC38H52O3
Molecular Weight556.83 g/mol
Exact Mass556.39
IUPAC Name(3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILESCC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CC=C(c4ccccc4)c4ccccc4)[C@@]3(C)[C@@H](O)CC2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C38H52O3/c1-5-28-32-22-27(39)20-21-37(32,3)33-23-34(40)38(4)30(18-19-31(38)35(33)36(28)41)24(2)16-17-29(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,17,24,27-28,30-36,39-41H,5,16,18-23H2,1-4H3/t24-,27-,28-,30-,31?,32+,33?,34+,35?,36?,37+,38-/m1/s1
InChIKeyKKXZDSWZUMMACB-YPUGJUNGSA-N
XLogP7.74
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol with MolForge

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Related Compounds

(3R,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(Z,2R)-5-methylidenephosphanyl-5-phenylpent-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 129126759
(3R,5S,6R,7R,8R,10S,12S,13R,17R)-6-ethyl-17-[(2R)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 160857940
(2S,4R)-4-[(3R,5S,6R,7R,8R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoropentanoic acid
CID 139318060
(2S,4R)-4-[(3R,5S,6R,7R,8R,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(fluoromethyl)pentanoic acid
CID 159821545
(2R,4R)-4-[(3R,5S,6R,7R,8R,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(fluoromethyl)pentanoic acid
CID 159821547
(2S,7R)-2-benzyl-7-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxooctane-1-sulfonic acid
CID 172517758
2-[[(4S)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid
CID 46219481
2-[(E,4R)-4-[(3R,5S,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]benzoic acid
CID 130378793
(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-methyl-5-(2H-tetrazol-5-yl)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 157163331
(3R,5S,10S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 126739287
sodium [(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate
CID 74221781
4-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]benzoic acid
CID 130378675

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The IUPAC name of (3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (CID 129013246) is (3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol.
What is the SMILES notation for (3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The canonical SMILES for (3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol is CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CC=C(c4ccccc4)c4ccccc4)[C@@]3(C)[C@@H](O)CC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of (3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The InChIKey is KKXZDSWZUMMACB-YPUGJUNGSA-N. The full InChI is InChI=1S/C38H52O3/c1-5-28-32-22-27(39)20-21-37(32,3)33-23-34(40)38(4)30(18-19-31(38)35(33)36(28)41)24(2)16-17-29(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,17,24,27-28,30-36,39-41H,5,16,18-23H2,1-4H3/t24-,27-,28-,30-,31?,32+,33?,34+,35?,36?,37+,38-/m1/s1.
What are the key properties of (3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
(3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol has a molecular weight of 556.83 g/mol, XLogP of 7.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol is sourced from PubChem (CID 129013246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).