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

C35H53NO6 — CID 90818757

About 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-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,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate (PubChem CID 90818757) has the molecular formula C35H53NO6 and a molecular weight of 583.81 g/mol. Its IUPAC name is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-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,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
• PubChem CID: 90818757
• Molecular Formula: C35H53NO6
• Molecular Weight: 583.81 g/mol
• Exact Mass: 583.39
• IUPAC Name: 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
• SMILES: CC(C)CCCC(C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OC(=O)CCC(=O)On5c(O)ccc5O)CCC4(C)[C@H]3CCC12C
• InChI: InChI=1S/C35H53NO6/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-21-25(17-19-34(24,4)29(26)18-20-35(27,28)5)41-32(39)15-16-33(40)42-36-30(37)13-14-31(36)38/h9,13-14,22-23,25-29,37-38H,6-8,10-12,15-21H2,1-5H3/t23?,25-,26?,27+,28-,29-,34?,35?/m0/s1
• InChIKey: ITSDUQXZYIMFRL-YQAHARKFSA-N
• XLogP: 7.59
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.81
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-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,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate (CID 90818757) is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-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,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-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,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate is CC(C)CCCC(C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OC(=O)CCC(=O)On5c(O)ccc5O)CCC4(C)[C@H]3CCC12C.

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

The InChIKey is ITSDUQXZYIMFRL-YQAHARKFSA-N. The full InChI is InChI=1S/C35H53NO6/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-21-25(17-19-34(24,4)29(26)18-20-35(27,28)5)41-32(39)15-16-33(40)42-36-30(37)13-14-31(36)38/h9,13-14,22-23,25-29,37-38H,6-8,10-12,15-21H2,1-5H3/t23?,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,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-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,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-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 583.81 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-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 90818757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).