[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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate

C32H55NO5 — CID 112758562

About [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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate

[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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate (PubChem CID 112758562) has the molecular formula C32H55NO5 and a molecular weight of 533.79 g/mol. Its IUPAC name is [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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: [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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
• PubChem CID: 112758562
• Molecular Formula: C32H55NO5
• Molecular Weight: 533.79 g/mol
• Exact Mass: 533.41
• IUPAC Name: [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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NC(CO)(CO)CO)CCC4(C)C3CCC12C
• InChI: InChI=1S/C32H55NO5/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-17-24(38-29(37)33-32(18-34,19-35)20-36)13-15-30(23,4)28(25)14-16-31(26,27)5/h9,21-22,24-28,34-36H,6-8,10-20H2,1-5H3,(H,33,37)
• InChIKey: LCAHELMWRAYAAV-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 99.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.79
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
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 [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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?

The IUPAC name of [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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate (CID 112758562) is [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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate.

What is the SMILES notation for [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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?

The canonical SMILES for [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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NC(CO)(CO)CO)CCC4(C)C3CCC12C.

What is the InChIKey of [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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?

The InChIKey is LCAHELMWRAYAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NO5/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-17-24(38-29(37)33-32(18-34,19-35)20-36)13-15-30(23,4)28(25)14-16-31(26,27)5/h9,21-22,24-28,34-36H,6-8,10-20H2,1-5H3,(H,33,37).

What are the key properties of [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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate?

[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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate has a molecular weight of 533.79 g/mol, XLogP of 5.84, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [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] N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamate is sourced from PubChem (CID 112758562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).