(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid

C35H47FN2O4 — CID 127035714

IUPAC(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid
SMILESC[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H47FN2O4/c1-20(4-11-32(40)38-31(33(41)42)16-21-19-37-30-10-6-23(36)18-26(21)30)27-8-9-28-25-7-5-22-17-24(39)12-14-34(22,2)29(25)13-15-35(27,28)3/h5-6,10,18-20,24-25,27-29,31,37,39H,4,7-9,11-17H2,1-3H3,(H,38,40)(H,41,42)/t20-,24+,25+,27-,28+,29+,31+,34+,35-/m1/s1
InChIKeyIQMMCHHQORKWBM-GVKUVPEFSA-N
MW578.77 g/mol
LogP6.78
Rot. Bonds8

About (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid

(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid (PubChem CID 127035714) has the molecular formula C35H47FN2O4 and a molecular weight of 578.77 g/mol. Its IUPAC name is (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid
PubChem CID127035714
Molecular FormulaC35H47FN2O4
Molecular Weight578.77 g/mol
Exact Mass578.35
IUPAC Name(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid
SMILESC[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H47FN2O4/c1-20(4-11-32(40)38-31(33(41)42)16-21-19-37-30-10-6-23(36)18-26(21)30)27-8-9-28-25-7-5-22-17-24(39)12-14-34(22,2)29(25)13-15-35(27,28)3/h5-6,10,18-20,24-25,27-29,31,37,39H,4,7-9,11-17H2,1-3H3,(H,38,40)(H,41,42)/t20-,24+,25+,27-,28+,29+,31+,34+,35-/m1/s1
InChIKeyIQMMCHHQORKWBM-GVKUVPEFSA-N
XLogP6.78
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid?
The IUPAC name of (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid (CID 127035714) is (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid.
What is the SMILES notation for (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid?
The canonical SMILES for (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid is C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O)[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 (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid?
The InChIKey is IQMMCHHQORKWBM-GVKUVPEFSA-N. The full InChI is InChI=1S/C35H47FN2O4/c1-20(4-11-32(40)38-31(33(41)42)16-21-19-37-30-10-6-23(36)18-26(21)30)27-8-9-28-25-7-5-22-17-24(39)12-14-34(22,2)29(25)13-15-35(27,28)3/h5-6,10,18-20,24-25,27-29,31,37,39H,4,7-9,11-17H2,1-3H3,(H,38,40)(H,41,42)/t20-,24+,25+,27-,28+,29+,31+,34+,35-/m1/s1.
What are the key properties of (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid?
(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid has a molecular weight of 578.77 g/mol, XLogP of 6.78, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(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]propanoic acid is sourced from PubChem (CID 127035714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).