4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-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 123620216

IUPAC4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)CCC(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=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-/m1/s1
InChIKeyITSDUQXZYIMFRL-QSLYOUDUSA-N
MW583.81 g/mol
LogP7.59
Rot. Bonds10

About 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-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-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-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 123620216) 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-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-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 Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-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 CID123620216
Molecular FormulaC35H53NO6
Molecular Weight583.81 g/mol
Exact Mass583.39
IUPAC Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)CCC(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=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-/m1/s1
InChIKeyITSDUQXZYIMFRL-QSLYOUDUSA-N
XLogP7.59
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.81
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-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-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-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 123620216) is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-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-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-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-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-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)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(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-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-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-QSLYOUDUSA-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-/m1/s1.
What are the key properties of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-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-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-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-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-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 123620216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).