N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide

C29H37NO4 — CID 11454039

About N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide

N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide (PubChem CID 11454039) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide
• PubChem CID: 11454039
• Molecular Formula: C29H37NO4
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.27
• IUPAC Name: N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide
• SMILES: COc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](CCCCC(=O)NCc4ccco4)CC(=O)[C@@]3(C)CC[C@H]21
• InChI: InChI=1S/C29H37NO4/c1-29-14-13-24-23-12-10-21(33-2)16-19(23)9-11-25(24)28(29)20(17-26(29)31)6-3-4-8-27(32)30-18-22-7-5-15-34-22/h5,7,10,12,15-16,20,24-25,28H,3-4,6,8-9,11,13-14,17-18H2,1-2H3,(H,30,32)/t20-,24-,25-,28+,29-/m1/s1
• InChIKey: QDVUWTPANIDFIU-UPAYHNSLSA-N
• XLogP: 5.82
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide?

The IUPAC name of N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide (CID 11454039) is N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide?

The canonical SMILES for N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide is COc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](CCCCC(=O)NCc4ccco4)CC(=O)[C@@]3(C)CC[C@H]21.

What is the InChIKey of N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide?

The InChIKey is QDVUWTPANIDFIU-UPAYHNSLSA-N. The full InChI is InChI=1S/C29H37NO4/c1-29-14-13-24-23-12-10-21(33-2)16-19(23)9-11-25(24)28(29)20(17-26(29)31)6-3-4-8-27(32)30-18-22-7-5-15-34-22/h5,7,10,12,15-16,20,24-25,28H,3-4,6,8-9,11,13-14,17-18H2,1-2H3,(H,30,32)/t20-,24-,25-,28+,29-/m1/s1.

What are the key properties of N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide?

N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide has a molecular weight of 463.62 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide is sourced from PubChem (CID 11454039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).