(2,5-dihydroxypyrrol-1-yl) (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]phenanthrene-3-carboxylate

C32H49NO4 — CID 91543319

About (2,5-dihydroxypyrrol-1-yl) (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]phenanthrene-3-carboxylate

(2,5-dihydroxypyrrol-1-yl) (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]phenanthrene-3-carboxylate (PubChem CID 91543319) has the molecular formula C32H49NO4 and a molecular weight of 511.75 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (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]phenanthrene-3-carboxylate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) (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]phenanthrene-3-carboxylate
• PubChem CID: 91543319
• Molecular Formula: C32H49NO4
• Molecular Weight: 511.75 g/mol
• Exact Mass: 511.37
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) (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]phenanthrene-3-carboxylate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(C(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C32H49NO4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-23-19-22(30(36)37-33-28(34)13-14-29(33)35)15-17-31(23,4)27(24)16-18-32(25,26)5/h9,13-14,20-22,24-27,34-35H,6-8,10-12,15-19H2,1-5H3/t21-,22?,24?,25-,26?,27?,31+,32-/m1/s1
• InChIKey: CYIGFHMYTNEWLU-ACSLLUBHSA-N
• XLogP: 7.51
• TPSA: 71.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.75
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (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]phenanthrene-3-carboxylate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (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]phenanthrene-3-carboxylate (CID 91543319) is (2,5-dihydroxypyrrol-1-yl) (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]phenanthrene-3-carboxylate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (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]phenanthrene-3-carboxylate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (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]phenanthrene-3-carboxylate is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(C(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (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]phenanthrene-3-carboxylate?

The InChIKey is CYIGFHMYTNEWLU-ACSLLUBHSA-N. The full InChI is InChI=1S/C32H49NO4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-23-19-22(30(36)37-33-28(34)13-14-29(33)35)15-17-31(23,4)27(24)16-18-32(25,26)5/h9,13-14,20-22,24-27,34-35H,6-8,10-12,15-19H2,1-5H3/t21-,22?,24?,25-,26?,27?,31+,32-/m1/s1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) (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]phenanthrene-3-carboxylate?

(2,5-dihydroxypyrrol-1-yl) (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]phenanthrene-3-carboxylate has a molecular weight of 511.75 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) (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]phenanthrene-3-carboxylate is sourced from PubChem (CID 91543319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).