2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

C32H46N2O6 — CID 171348733

About 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid (PubChem CID 171348733) has the molecular formula C32H46N2O6 and a molecular weight of 554.73 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
• PubChem CID: 171348733
• Molecular Formula: C32H46N2O6
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.34
• IUPAC Name: 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
• SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(=O)c4cccnc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C32H46N2O6/c1-19(6-9-27(36)34-18-28(37)38)23-7-8-24-29-25(11-13-32(23,24)3)31(2)12-10-22(35)15-21(31)16-26(29)40-30(39)20-5-4-14-33-17-20/h4-5,14,17,19,21-26,29,35H,6-13,15-16,18H2,1-3H3,(H,34,36)(H,37,38)/t19-,21+,22-,23-,24+,25+,26+,29+,31+,32-/m1/s1
• InChIKey: JTEZYTUOBQISDP-CFNMNUOLSA-N
• XLogP: 4.85
• TPSA: 125.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid (CID 171348733) is 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid is C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(=O)c4cccnc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid?

The InChIKey is JTEZYTUOBQISDP-CFNMNUOLSA-N. The full InChI is InChI=1S/C32H46N2O6/c1-19(6-9-27(36)34-18-28(37)38)23-7-8-24-29-25(11-13-32(23,24)3)31(2)12-10-22(35)15-21(31)16-26(29)40-30(39)20-5-4-14-33-17-20/h4-5,14,17,19,21-26,29,35H,6-13,15-16,18H2,1-3H3,(H,34,36)(H,37,38)/t19-,21+,22-,23-,24+,25+,26+,29+,31+,32-/m1/s1.

What are the key properties of 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid?

2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid has a molecular weight of 554.73 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid is sourced from PubChem (CID 171348733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).