(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-(6-oxohexyl)carbamate

C27H43NO3 — CID 142957552

About (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-(6-oxohexyl)carbamate

(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-(6-oxohexyl)carbamate (PubChem CID 142957552) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-(6-oxohexyl)carbamate.

Molecular Properties

• Compound Name: (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-(6-oxohexyl)carbamate
• PubChem CID: 142957552
• Molecular Formula: C27H43NO3
• Molecular Weight: 429.65 g/mol
• Exact Mass: 429.32
• IUPAC Name: (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-(6-oxohexyl)carbamate
• SMILES: CC1CCC2C3CC=C4CC(OC(=O)NCCCCCC=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C27H43NO3/c1-19-8-11-23-22-10-9-20-18-21(31-25(30)28-16-6-4-5-7-17-29)12-14-27(20,3)24(22)13-15-26(19,23)2/h9,17,19,21-24H,4-8,10-16,18H2,1-3H3,(H,28,30)
• InChIKey: FMGAKKDNTBFRCC-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.65
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-(6-oxohexyl)carbamate?

The IUPAC name of (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-(6-oxohexyl)carbamate (CID 142957552) is (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-(6-oxohexyl)carbamate.

What is the SMILES notation for (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-(6-oxohexyl)carbamate?

The canonical SMILES for (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-(6-oxohexyl)carbamate is CC1CCC2C3CC=C4CC(OC(=O)NCCCCCC=O)CCC4(C)C3CCC12C.

What is the InChIKey of (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-(6-oxohexyl)carbamate?

The InChIKey is FMGAKKDNTBFRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO3/c1-19-8-11-23-22-10-9-20-18-21(31-25(30)28-16-6-4-5-7-17-29)12-14-27(20,3)24(22)13-15-26(19,23)2/h9,17,19,21-24H,4-8,10-16,18H2,1-3H3,(H,28,30).

What are the key properties of (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-(6-oxohexyl)carbamate?

(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-(6-oxohexyl)carbamate has a molecular weight of 429.65 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-(6-oxohexyl)carbamate is sourced from PubChem (CID 142957552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).