[3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate

C37H45NO6 — CID 77396005

About [3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate

[3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate (PubChem CID 77396005) has the molecular formula C37H45NO6 and a molecular weight of 599.77 g/mol. Its IUPAC name is [3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate.

Molecular Properties

• Compound Name: [3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate
• PubChem CID: 77396005
• Molecular Formula: C37H45NO6
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.32
• IUPAC Name: [3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate
• SMILES: CCCCOc1ccc(C(=O)Oc2ccc(CNC3CC4C5CCc6cc(OC)ccc6C5CCC4(C)C3O)c(O)c2)cc1
• InChI: InChI=1S/C37H45NO6/c1-4-5-18-43-26-10-6-23(7-11-26)36(41)44-28-12-8-25(34(39)20-28)22-38-33-21-32-31-14-9-24-19-27(42-3)13-15-29(24)30(31)16-17-37(32,2)35(33)40/h6-8,10-13,15,19-20,30-33,35,38-40H,4-5,9,14,16-18,21-22H2,1-3H3
• InChIKey: WHVYLTGKMGDEME-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 97.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate?

The IUPAC name of [3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate (CID 77396005) is [3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate.

What is the SMILES notation for [3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate?

The canonical SMILES for [3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(CNC3CC4C5CCc6cc(OC)ccc6C5CCC4(C)C3O)c(O)c2)cc1.

What is the InChIKey of [3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate?

The InChIKey is WHVYLTGKMGDEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO6/c1-4-5-18-43-26-10-6-23(7-11-26)36(41)44-28-12-8-25(34(39)20-28)22-38-33-21-32-31-14-9-24-19-27(42-3)13-15-29(24)30(31)16-17-37(32,2)35(33)40/h6-8,10-13,15,19-20,30-33,35,38-40H,4-5,9,14,16-18,21-22H2,1-3H3.

What are the key properties of [3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate?

[3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate has a molecular weight of 599.77 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 77396005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).