(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,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]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]pentanamide

C35H63N3O3 — CID 170408191

About (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,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]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]pentanamide

(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,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]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]pentanamide (PubChem CID 170408191) has the molecular formula C35H63N3O3 and a molecular weight of 573.91 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,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]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]pentanamide.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,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]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]pentanamide
• PubChem CID: 170408191
• Molecular Formula: C35H63N3O3
• Molecular Weight: 573.91 g/mol
• Exact Mass: 573.49
• IUPAC Name: (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,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]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]pentanamide
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCNCCCN4CCCC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C35H63N3O3/c1-5-26-30-23-25(39)13-15-35(30,4)29-14-16-34(3)27(10-11-28(34)32(29)33(26)41)24(2)9-12-31(40)37-19-18-36-17-8-22-38-20-6-7-21-38/h24-30,32-33,36,39,41H,5-23H2,1-4H3,(H,37,40)/t24-,25-,26-,27-,28+,29+,30+,32+,33-,34-,35-/m1/s1
• InChIKey: BYUZCXUFURDEOA-RLZDXUOQSA-N
• XLogP: 5.22
• TPSA: 84.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.91
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,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]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]pentanamide?

The IUPAC name of (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,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]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]pentanamide (CID 170408191) is (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,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]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]pentanamide.

What is the SMILES notation for (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,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]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]pentanamide?

The canonical SMILES for (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,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]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]pentanamide is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCNCCCN4CCCC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,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]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]pentanamide?

The InChIKey is BYUZCXUFURDEOA-RLZDXUOQSA-N. The full InChI is InChI=1S/C35H63N3O3/c1-5-26-30-23-25(39)13-15-35(30,4)29-14-16-34(3)27(10-11-28(34)32(29)33(26)41)24(2)9-12-31(40)37-19-18-36-17-8-22-38-20-6-7-21-38/h24-30,32-33,36,39,41H,5-23H2,1-4H3,(H,37,40)/t24-,25-,26-,27-,28+,29+,30+,32+,33-,34-,35-/m1/s1.

What are the key properties of (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,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]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]pentanamide?

(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,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]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]pentanamide has a molecular weight of 573.91 g/mol, XLogP of 5.22, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,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]-N-[2-(3-pyrrolidin-1-ylpropylamino)ethyl]pentanamide is sourced from PubChem (CID 170408191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).