2-[[2-[[(4R)-4-[(3R,5S,10S,13R,17R)-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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid

C30H50N2O6 — CID 25203891

About 2-[[2-[[(4R)-4-[(3R,5S,10S,13R,17R)-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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid

2-[[2-[[(4R)-4-[(3R,5S,10S,13R,17R)-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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid (PubChem CID 25203891) has the molecular formula C30H50N2O6 and a molecular weight of 534.74 g/mol. Its IUPAC name is 2-[[2-[[(4R)-4-[(3R,5S,10S,13R,17R)-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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(4R)-4-[(3R,5S,10S,13R,17R)-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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid
• PubChem CID: 25203891
• Molecular Formula: C30H50N2O6
• Molecular Weight: 534.74 g/mol
• Exact Mass: 534.37
• IUPAC Name: 2-[[2-[[(4R)-4-[(3R,5S,10S,13R,17R)-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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid
• SMILES: C[C@H](CCC(=O)N(C)CC(=O)N(C)CC(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C30H50N2O6/c1-18(6-9-25(35)31(4)16-26(36)32(5)17-27(37)38)21-7-8-22-28-23(11-13-30(21,22)3)29(2)12-10-20(33)14-19(29)15-24(28)34/h18-24,28,33-34H,6-17H2,1-5H3,(H,37,38)/t18-,19+,20-,21-,22?,23?,24?,28?,29+,30-/m1/s1
• InChIKey: NYZUPUYHLQFXIW-LTEAQZKYSA-N
• XLogP: 3.39
• TPSA: 118.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.74
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4R)-4-[(3R,5S,10S,13R,17R)-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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid?

The IUPAC name of 2-[[2-[[(4R)-4-[(3R,5S,10S,13R,17R)-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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid (CID 25203891) is 2-[[2-[[(4R)-4-[(3R,5S,10S,13R,17R)-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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[2-[[(4R)-4-[(3R,5S,10S,13R,17R)-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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[2-[[(4R)-4-[(3R,5S,10S,13R,17R)-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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid is C[C@H](CCC(=O)N(C)CC(=O)N(C)CC(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 2-[[2-[[(4R)-4-[(3R,5S,10S,13R,17R)-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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid?

The InChIKey is NYZUPUYHLQFXIW-LTEAQZKYSA-N. The full InChI is InChI=1S/C30H50N2O6/c1-18(6-9-25(35)31(4)16-26(36)32(5)17-27(37)38)21-7-8-22-28-23(11-13-30(21,22)3)29(2)12-10-20(33)14-19(29)15-24(28)34/h18-24,28,33-34H,6-17H2,1-5H3,(H,37,38)/t18-,19+,20-,21-,22?,23?,24?,28?,29+,30-/m1/s1.

What are the key properties of 2-[[2-[[(4R)-4-[(3R,5S,10S,13R,17R)-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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid?

2-[[2-[[(4R)-4-[(3R,5S,10S,13R,17R)-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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid has a molecular weight of 534.74 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(4R)-4-[(3R,5S,10S,13R,17R)-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]pentanoyl]-methylamino]acetyl]-methylamino]acetic acid is sourced from PubChem (CID 25203891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).