4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate

C45H78O7 — CID 134312292

About 4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate

4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate (PubChem CID 134312292) has the molecular formula C45H78O7 and a molecular weight of 731.11 g/mol. Its IUPAC name is 4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate
• PubChem CID: 134312292
• Molecular Formula: C45H78O7
• Molecular Weight: 731.11 g/mol
• Exact Mass: 730.57
• IUPAC Name: 4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate
• SMILES: COCCC(C)(C)OCCC(C)(C)OCCCOC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1
• InChI: InChI=1S/C45H78O7/c1-32(2)13-11-14-33(3)37-17-18-38-36-16-15-34-31-35(21-23-44(34,8)39(36)22-24-45(37,38)9)52-41(47)20-19-40(46)49-27-12-28-50-43(6,7)26-30-51-42(4,5)25-29-48-10/h15,32-33,35-39H,11-14,16-31H2,1-10H3/t33?,35-,36?,37?,38?,39?,44-,45+/m0/s1
• InChIKey: DJFUUJNKYVGDJY-AYQNSYOYSA-N
• XLogP: 10.67
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.11
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate?

The IUPAC name of 4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate (CID 134312292) is 4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate.

What is the SMILES notation for 4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate?

The canonical SMILES for 4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate is COCCC(C)(C)OCCC(C)(C)OCCCOC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1.

What is the InChIKey of 4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate?

The InChIKey is DJFUUJNKYVGDJY-AYQNSYOYSA-N. The full InChI is InChI=1S/C45H78O7/c1-32(2)13-11-14-33(3)37-17-18-38-36-16-15-34-31-35(21-23-44(34,8)39(36)22-24-45(37,38)9)52-41(47)20-19-40(46)49-27-12-28-50-43(6,7)26-30-51-42(4,5)25-29-48-10/h15,32-33,35-39H,11-14,16-31H2,1-10H3/t33?,35-,36?,37?,38?,39?,44-,45+/m0/s1.

What are the key properties of 4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate?

4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate has a molecular weight of 731.11 g/mol, XLogP of 10.67, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(3S,10R,13R)-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] 1-O-[3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl] butanedioate is sourced from PubChem (CID 134312292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).