1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate

C47H66N2O4 — CID 101228677

About 1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate

1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate (PubChem CID 101228677) has the molecular formula C47H66N2O4 and a molecular weight of 723.06 g/mol. Its IUPAC name is 1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate.

Molecular Properties

• Compound Name: 1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate
• PubChem CID: 101228677
• Molecular Formula: C47H66N2O4
• Molecular Weight: 723.06 g/mol
• Exact Mass: 722.50
• IUPAC Name: 1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCC(=O)Oc5ccc(/N=N/c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C47H66N2O4/c1-33(2)14-13-15-34(3)41-26-27-42-40-25-20-35-32-39(28-30-46(35,4)43(40)29-31-47(41,42)5)53-45(51)19-12-7-6-11-18-44(50)52-38-23-21-37(22-24-38)49-48-36-16-9-8-10-17-36/h8-10,16-17,20-24,33-34,39-43H,6-7,11-15,18-19,25-32H2,1-5H3/b49-48+/t34-,39+,40+,41-,42+,43+,46+,47-/m1/s1
• InChIKey: MFDBZXVOKBNLNS-FOMBXJFKSA-N
• XLogP: 13.30
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.06
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate?

The IUPAC name of 1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate (CID 101228677) is 1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate.

What is the SMILES notation for 1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate?

The canonical SMILES for 1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCC(=O)Oc5ccc(/N=N/c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate?

The InChIKey is MFDBZXVOKBNLNS-FOMBXJFKSA-N. The full InChI is InChI=1S/C47H66N2O4/c1-33(2)14-13-15-34(3)41-26-27-42-40-25-20-35-32-39(28-30-46(35,4)43(40)29-31-47(41,42)5)53-45(51)19-12-7-6-11-18-44(50)52-38-23-21-37(22-24-38)49-48-36-16-9-8-10-17-36/h8-10,16-17,20-24,33-34,39-43H,6-7,11-15,18-19,25-32H2,1-5H3/b49-48+/t34-,39+,40+,41-,42+,43+,46+,47-/m1/s1.

What are the key properties of 1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate?

1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate has a molecular weight of 723.06 g/mol, XLogP of 13.30, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(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] 8-O-(4-phenyldiazenylphenyl) octanedioate is sourced from PubChem (CID 101228677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).