(2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate

C35H50N2O10 — CID 91245218

About (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate (PubChem CID 91245218) has the molecular formula C35H50N2O10 and a molecular weight of 658.79 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate
• PubChem CID: 91245218
• Molecular Formula: C35H50N2O10
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.35
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate
• SMILES: C[C@]12CC[C@H](OCC(=O)NCCCCCC(=O)On3c(O)ccc3O)C[C@H]1CC[C@@H]1[C@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
• InChI: InChI=1S/C35H50N2O10/c1-33-13-11-23(45-20-28(39)36-15-5-3-4-6-31(42)47-37-29(40)9-10-30(37)41)17-22(33)7-8-25-26(33)18-27(38)34(2)24(12-14-35(25,34)44)21-16-32(43)46-19-21/h9-10,16,22-27,38,40-41,44H,3-8,11-15,17-20H2,1-2H3,(H,36,39)/t22-,23+,24-,25-,26-,27-,33+,34+,35+/m1/s1
• InChIKey: BCXNLZYBFZFKPG-AKQSYYIXSA-N
• XLogP: 3.14
• TPSA: 176.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate (CID 91245218) is (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate is C[C@]12CC[C@H](OCC(=O)NCCCCCC(=O)On3c(O)ccc3O)C[C@H]1CC[C@@H]1[C@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate?

The InChIKey is BCXNLZYBFZFKPG-AKQSYYIXSA-N. The full InChI is InChI=1S/C35H50N2O10/c1-33-13-11-23(45-20-28(39)36-15-5-3-4-6-31(42)47-37-29(40)9-10-30(37)41)17-22(33)7-8-25-26(33)18-27(38)34(2)24(12-14-35(25,34)44)21-16-32(43)46-19-21/h9-10,16,22-27,38,40-41,44H,3-8,11-15,17-20H2,1-2H3,(H,36,39)/t22-,23+,24-,25-,26-,27-,33+,34+,35+/m1/s1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate?

(2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate has a molecular weight of 658.79 g/mol, XLogP of 3.14, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 6-[[2-[[(3S,5R,8R,9R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate is sourced from PubChem (CID 91245218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).