4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

C64H82N2O8 — CID 58324016

About 4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (PubChem CID 58324016) has the molecular formula C64H82N2O8 and a molecular weight of 1007.37 g/mol. Its IUPAC name is 4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.

Molecular Properties

• Compound Name: 4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
• PubChem CID: 58324016
• Molecular Formula: C64H82N2O8
• Molecular Weight: 1007.37 g/mol
• Exact Mass: 1006.61
• IUPAC Name: 4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
• SMILES: Cc1cc(OCCCCCCOc2ccc(/C=C/C(=O)c3ccc(OC4CCC5(C)C(CCC6C5CCC5(C)C(C(C)CCCC(C)C)CCC65)C4)cc3)cc2)cc(N2C(=O)C3C4C(=O)N(C)C(=O)C4C3C2=O)c1
• InChI: InChI=1S/C64H82N2O8/c1-39(2)13-12-14-41(4)51-26-27-52-50-25-20-44-37-48(29-31-63(44,5)53(50)30-32-64(51,52)6)74-47-23-18-43(19-24-47)54(67)28-17-42-15-21-46(22-16-42)72-33-10-8-9-11-34-73-49-36-40(3)35-45(38-49)66-61(70)57-55-56(58(57)62(66)71)60(69)65(7)59(55)68/h15-19,21-24,28,35-36,38-39,41,44,48,50-53,55-58H,8-14,20,25-27,29-34,37H2,1-7H3/b28-17+
• InChIKey: KINTYDUKLGIORY-OGLMXYFKSA-N
• XLogP: 13.13
• TPSA: 119.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.37
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?

The IUPAC name of 4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (CID 58324016) is 4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.

What is the SMILES notation for 4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?

The canonical SMILES for 4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is Cc1cc(OCCCCCCOc2ccc(/C=C/C(=O)c3ccc(OC4CCC5(C)C(CCC6C5CCC5(C)C(C(C)CCCC(C)C)CCC65)C4)cc3)cc2)cc(N2C(=O)C3C4C(=O)N(C)C(=O)C4C3C2=O)c1.

What is the InChIKey of 4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?

The InChIKey is KINTYDUKLGIORY-OGLMXYFKSA-N. The full InChI is InChI=1S/C64H82N2O8/c1-39(2)13-12-14-41(4)51-26-27-52-50-25-20-44-37-48(29-31-63(44,5)53(50)30-32-64(51,52)6)74-47-23-18-43(19-24-47)54(67)28-17-42-15-21-46(22-16-42)72-33-10-8-9-11-34-73-49-36-40(3)35-45(38-49)66-61(70)57-55-56(58(57)62(66)71)60(69)65(7)59(55)68/h15-19,21-24,28,35-36,38-39,41,44,48,50-53,55-58H,8-14,20,25-27,29-34,37H2,1-7H3/b28-17+.

What are the key properties of 4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?

4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone has a molecular weight of 1007.37 g/mol, XLogP of 13.13, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[4-[(E)-3-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is sourced from PubChem (CID 58324016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).