[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate

C44H61BrN2O3 — CID 10795132

About [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate (PubChem CID 10795132) has the molecular formula C44H61BrN2O3 and a molecular weight of 745.89 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate
• PubChem CID: 10795132
• Molecular Formula: C44H61BrN2O3
• Molecular Weight: 745.89 g/mol
• Exact Mass: 744.39
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc(/N=N/c6ccc(OCCCCBr)cc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C44H61BrN2O3/c1-30(2)9-8-10-31(3)39-21-22-40-38-20-13-33-29-37(23-25-43(33,4)41(38)24-26-44(39,40)5)50-42(48)32-11-14-34(15-12-32)46-47-35-16-18-36(19-17-35)49-28-7-6-27-45/h11-19,30-31,37-41H,6-10,20-29H2,1-5H3/b47-46+/t31-,37+,38+,39-,40+,41+,43+,44-/m1/s1
• InChIKey: ZLVRHMLCMPFITG-KJQVITPPSA-N
• XLogP: 13.22
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.89
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate (CID 10795132) is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc(/N=N/c6ccc(OCCCCBr)cc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate?

The InChIKey is ZLVRHMLCMPFITG-KJQVITPPSA-N. The full InChI is InChI=1S/C44H61BrN2O3/c1-30(2)9-8-10-31(3)39-21-22-40-38-20-13-33-29-37(23-25-43(33,4)41(38)24-26-44(39,40)5)50-42(48)32-11-14-34(15-12-32)46-47-35-16-18-36(19-17-35)49-28-7-6-27-45/h11-19,30-31,37-41H,6-10,20-29H2,1-5H3/b47-46+/t31-,37+,38+,39-,40+,41+,43+,44-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate?

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate has a molecular weight of 745.89 g/mol, XLogP of 13.22, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4-(4-bromobutoxy)phenyl]diazenyl]benzoate is sourced from PubChem (CID 10795132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).