(3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid

C36H50N2O4 — CID 127035199

IUPAC(3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESC[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H50N2O4/c1-22(8-13-33(40)38-25(20-34(41)42)18-23-21-37-32-7-5-4-6-27(23)32)29-11-12-30-28-10-9-24-19-26(39)14-16-35(24,2)31(28)15-17-36(29,30)3/h4-7,9,21-22,25-26,28-31,37,39H,8,10-20H2,1-3H3,(H,38,40)(H,41,42)/t22-,25+,26+,28+,29-,30+,31+,35+,36-/m1/s1
InChIKeyDYQSTAGJKVMDAE-LWIYDJPKSA-N
MW574.81 g/mol
LogP7.03
Rot. Bonds9

About (3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid

(3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 127035199) has the molecular formula C36H50N2O4 and a molecular weight of 574.81 g/mol. Its IUPAC name is (3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid
PubChem CID127035199
Molecular FormulaC36H50N2O4
Molecular Weight574.81 g/mol
Exact Mass574.38
IUPAC Name(3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESC[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H50N2O4/c1-22(8-13-33(40)38-25(20-34(41)42)18-23-21-37-32-7-5-4-6-27(23)32)29-11-12-30-28-10-9-24-19-26(39)14-16-35(24,2)31(28)15-17-36(29,30)3/h4-7,9,21-22,25-26,28-31,37,39H,8,10-20H2,1-3H3,(H,38,40)(H,41,42)/t22-,25+,26+,28+,29-,30+,31+,35+,36-/m1/s1
InChIKeyDYQSTAGJKVMDAE-LWIYDJPKSA-N
XLogP7.03
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of (3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid (CID 127035199) is (3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for (3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for (3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid is C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is DYQSTAGJKVMDAE-LWIYDJPKSA-N. The full InChI is InChI=1S/C36H50N2O4/c1-22(8-13-33(40)38-25(20-34(41)42)18-23-21-37-32-7-5-4-6-27(23)32)29-11-12-30-28-10-9-24-19-26(39)14-16-35(24,2)31(28)15-17-36(29,30)3/h4-7,9,21-22,25-26,28-31,37,39H,8,10-20H2,1-3H3,(H,38,40)(H,41,42)/t22-,25+,26+,28+,29-,30+,31+,35+,36-/m1/s1.
What are the key properties of (3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid?
(3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 574.81 g/mol, XLogP of 7.03, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 127035199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).