5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate

C35H54N2O8 — CID 90967426

About 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate

5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate (PubChem CID 90967426) has the molecular formula C35H54N2O8 and a molecular weight of 630.82 g/mol. Its IUPAC name is 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate
• PubChem CID: 90967426
• Molecular Formula: C35H54N2O8
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.39
• IUPAC Name: 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate
• SMILES: COC(=O)[C@H](CCC(=O)On1c(O)ccc1O)NC(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3(C)CC[C@@]21C
• InChI: InChI=1S/C35H54N2O8/c1-21(6-12-28(39)36-27(32(43)44-5)11-15-31(42)45-37-29(40)13-14-30(37)41)24-9-10-25-26-8-7-22-20-23(38)16-17-34(22,3)35(26,4)19-18-33(24,25)2/h13-14,21-27,38,40-41H,6-12,15-20H2,1-5H3,(H,36,39)/t21-,22-,23-,24-,25?,26?,27+,33-,34+,35?/m1/s1
• InChIKey: LATIOUDHWXXPMF-UKTFLPORSA-N
• XLogP: 5.12
• TPSA: 147.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.82
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate?

The IUPAC name of 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate (CID 90967426) is 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate.

What is the SMILES notation for 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate?

The canonical SMILES for 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate is COC(=O)[C@H](CCC(=O)On1c(O)ccc1O)NC(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3(C)CC[C@@]21C.

What is the InChIKey of 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate?

The InChIKey is LATIOUDHWXXPMF-UKTFLPORSA-N. The full InChI is InChI=1S/C35H54N2O8/c1-21(6-12-28(39)36-27(32(43)44-5)11-15-31(42)45-37-29(40)13-14-30(37)41)24-9-10-25-26-8-7-22-20-23(38)16-17-34(22,3)35(26,4)19-18-33(24,25)2/h13-14,21-27,38,40-41H,6-12,15-20H2,1-5H3,(H,36,39)/t21-,22-,23-,24-,25?,26?,27+,33-,34+,35?/m1/s1.

What are the key properties of 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate?

5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate has a molecular weight of 630.82 g/mol, XLogP of 5.12, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate is sourced from PubChem (CID 90967426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).