2-[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]pentanoylamino]-3-methylpentanoic acid

C30H51NO5 — CID 174210715

About 2-[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]pentanoylamino]-3-methylpentanoic acid

2-[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]pentanoylamino]-3-methylpentanoic acid (PubChem CID 174210715) has the molecular formula C30H51NO5 and a molecular weight of 505.74 g/mol. Its IUPAC name is 2-[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]pentanoylamino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[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]pentanoylamino]-3-methylpentanoic acid
• PubChem CID: 174210715
• Molecular Formula: C30H51NO5
• Molecular Weight: 505.74 g/mol
• Exact Mass: 505.38
• IUPAC Name: 2-[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]pentanoylamino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
• InChI: InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18?,19-,20+,21-,22+,23+,24+,25+,27?,29-,30-/m1/s1
• InChIKey: ZCYUFCYIYANOPJ-DDENLOFFSA-N
• XLogP: 5.01
• TPSA: 106.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.74
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[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]pentanoylamino]-3-methylpentanoic acid?

The IUPAC name of 2-[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]pentanoylamino]-3-methylpentanoic acid (CID 174210715) is 2-[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]pentanoylamino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[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]pentanoylamino]-3-methylpentanoic acid?

The canonical SMILES for 2-[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]pentanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O.

What is the InChIKey of 2-[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]pentanoylamino]-3-methylpentanoic acid?

The InChIKey is ZCYUFCYIYANOPJ-DDENLOFFSA-N. The full InChI is InChI=1S/C30H51NO5/c1-6-17(2)27(28(35)36)31-26(34)10-7-18(3)21-8-9-22-20-16-25(33)24-15-19(32)11-13-30(24,5)23(20)12-14-29(21,22)4/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,18?,19-,20+,21-,22+,23+,24+,25+,27?,29-,30-/m1/s1.

What are the key properties of 2-[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]pentanoylamino]-3-methylpentanoic acid?

2-[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]pentanoylamino]-3-methylpentanoic acid has a molecular weight of 505.74 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]pentanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 174210715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).