(2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

C39H61NO4 — CID 169090270

IUPAC(2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H61NO4/c1-25(2)7-6-8-26(3)32-16-17-33-31-15-12-29-23-28(19-21-38(29,4)34(31)20-22-39(32,33)5)11-18-36(42)40-35(37(43)44)24-27-9-13-30(41)14-10-27/h9-10,13-14,25-26,28-29,31-35,41H,6-8,11-12,15-24H2,1-5H3,(H,40,42)(H,43,44)/t26-,28+,29?,31+,32-,33+,34+,35+,38+,39-/m1/s1
InChIKeyWMIRPWBKKCNAQN-RNGRTNPCSA-N
MW607.92 g/mol
LogP9.02
Rot. Bonds12

About (2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 169090270) has the molecular formula C39H61NO4 and a molecular weight of 607.92 g/mol. Its IUPAC name is (2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID169090270
Molecular FormulaC39H61NO4
Molecular Weight607.92 g/mol
Exact Mass607.46
IUPAC Name(2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H61NO4/c1-25(2)7-6-8-26(3)32-16-17-33-31-15-12-29-23-28(19-21-38(29,4)34(31)20-22-39(32,33)5)11-18-36(42)40-35(37(43)44)24-27-9-13-30(41)14-10-27/h9-10,13-14,25-26,28-29,31-35,41H,6-8,11-12,15-24H2,1-5H3,(H,40,42)(H,43,44)/t26-,28+,29?,31+,32-,33+,34+,35+,38+,39-/m1/s1
InChIKeyWMIRPWBKKCNAQN-RNGRTNPCSA-N
XLogP9.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.92
LogP ≤ 59.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 156756064
(2S)-2-[[(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 163139161
methyl 2-[4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-phenylpropanoate
CID 78130340
(3S,8R,10S,13R)-3-[(E)-6-[(3S,8R,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hex-3-enyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 11969942
(3S,5S,8R,14S)-3-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59180767
(2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 163130762
N-[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 126611446
N-[(3S,5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 11877535
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbutanoate;2-methylbutanoic acid
CID 162006813
2-amino-N-[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 121392006
4-amino-N-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-hydroxybenzamide;hydrochloride
CID 70251540
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70792447

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 169090270) is (2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is WMIRPWBKKCNAQN-RNGRTNPCSA-N. The full InChI is InChI=1S/C39H61NO4/c1-25(2)7-6-8-26(3)32-16-17-33-31-15-12-29-23-28(19-21-38(29,4)34(31)20-22-39(32,33)5)11-18-36(42)40-35(37(43)44)24-27-9-13-30(41)14-10-27/h9-10,13-14,25-26,28-29,31-35,41H,6-8,11-12,15-24H2,1-5H3,(H,40,42)(H,43,44)/t26-,28+,29?,31+,32-,33+,34+,35+,38+,39-/m1/s1.
What are the key properties of (2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 607.92 g/mol, XLogP of 9.02, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 169090270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).