4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate

C35H53NO7 — CID 123305805

About 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate

4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate (PubChem CID 123305805) has the molecular formula C35H53NO7 and a molecular weight of 599.81 g/mol. Its IUPAC name is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate.

Molecular Properties

• Compound Name: 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
• PubChem CID: 123305805
• Molecular Formula: C35H53NO7
• Molecular Weight: 599.81 g/mol
• Exact Mass: 599.38
• IUPAC Name: 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
• SMILES: CC(CC[C@H](O)C(C)C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)CCC(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C35H53NO7/c1-21(2)29(37)11-6-22(3)26-9-10-27-25-8-7-23-20-24(16-18-34(23,4)28(25)17-19-35(26,27)5)42-32(40)14-15-33(41)43-36-30(38)12-13-31(36)39/h7,12-13,21-22,24-29,37-39H,6,8-11,14-20H2,1-5H3/t22?,24-,25?,26+,27?,28?,29-,34-,35+/m0/s1
• InChIKey: RIPDJSLHGYTBLJ-VFOCEXPSSA-N
• XLogP: 6.56
• TPSA: 118.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.81
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate?

The IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate (CID 123305805) is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate.

What is the SMILES notation for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate?

The canonical SMILES for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate is CC(CC[C@H](O)C(C)C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)CCC(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate?

The InChIKey is RIPDJSLHGYTBLJ-VFOCEXPSSA-N. The full InChI is InChI=1S/C35H53NO7/c1-21(2)29(37)11-6-22(3)26-9-10-27-25-8-7-23-20-24(16-18-34(23,4)28(25)17-19-35(26,27)5)42-32(40)14-15-33(41)43-36-30(38)12-13-31(36)39/h7,12-13,21-22,24-29,37-39H,6,8-11,14-20H2,1-5H3/t22?,24-,25?,26+,27?,28?,29-,34-,35+/m0/s1.

What are the key properties of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate?

4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate has a molecular weight of 599.81 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate is sourced from PubChem (CID 123305805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).