(4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide

C34H50N2O3 — CID 133141954

About (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide

(4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide (PubChem CID 133141954) has the molecular formula C34H50N2O3 and a molecular weight of 534.79 g/mol. Its IUPAC name is (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide.

Molecular Properties

• Compound Name: (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide
• PubChem CID: 133141954
• Molecular Formula: C34H50N2O3
• Molecular Weight: 534.79 g/mol
• Exact Mass: 534.38
• IUPAC Name: (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide
• SMILES: C[C@@H](CCC(=O)NCCc1c[nH]c2ccccc12)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
• InChI: InChI=1S/C34H50N2O3/c1-21(8-11-31(39)35-17-14-22-20-36-29-7-5-4-6-25(22)29)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(37)18-23(33)19-30(32)38/h4-7,20-21,23-24,26-28,30,32,36-38H,8-19H2,1-3H3,(H,35,39)/t21-,23+,24-,26-,27+,28+,30+,32+,33+,34-/m0/s1
• InChIKey: NAYSWSATYSRXLO-YYARRODGSA-N
• XLogP: 6.23
• TPSA: 85.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.79
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide?

The IUPAC name of (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide (CID 133141954) is (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide.

What is the SMILES notation for (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide?

The canonical SMILES for (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide is C[C@@H](CCC(=O)NCCc1c[nH]c2ccccc12)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C.

What is the InChIKey of (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide?

The InChIKey is NAYSWSATYSRXLO-YYARRODGSA-N. The full InChI is InChI=1S/C34H50N2O3/c1-21(8-11-31(39)35-17-14-22-20-36-29-7-5-4-6-25(22)29)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(37)18-23(33)19-30(32)38/h4-7,20-21,23-24,26-28,30,32,36-38H,8-19H2,1-3H3,(H,35,39)/t21-,23+,24-,26-,27+,28+,30+,32+,33+,34-/m0/s1.

What are the key properties of (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide?

(4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide has a molecular weight of 534.79 g/mol, XLogP of 6.23, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide is sourced from PubChem (CID 133141954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).