1-O-[(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] 5-O-(4-phenylphenyl) pentanedioate

C44H60O4 — CID 101395090

About 1-O-[(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] 5-O-(4-phenylphenyl) pentanedioate

1-O-[(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] 5-O-(4-phenylphenyl) pentanedioate (PubChem CID 101395090) has the molecular formula C44H60O4 and a molecular weight of 652.96 g/mol. Its IUPAC name is 1-O-[(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] 5-O-(4-phenylphenyl) pentanedioate.

Molecular Properties

• Compound Name: 1-O-[(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] 5-O-(4-phenylphenyl) pentanedioate
• PubChem CID: 101395090
• Molecular Formula: C44H60O4
• Molecular Weight: 652.96 g/mol
• Exact Mass: 652.45
• IUPAC Name: 1-O-[(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] 5-O-(4-phenylphenyl) pentanedioate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)CCCC(=O)Oc5ccc(-c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C44H60O4/c1-30(2)11-9-12-31(3)38-23-24-39-37-22-19-34-29-36(25-27-43(34,4)40(37)26-28-44(38,39)5)48-42(46)16-10-15-41(45)47-35-20-17-33(18-21-35)32-13-7-6-8-14-32/h6-8,13-14,17-21,30-31,36-40H,9-12,15-16,22-29H2,1-5H3/t31-,36?,37+,38-,39+,40+,43+,44-/m1/s1
• InChIKey: HEAGDGUKVIVXBM-XGJNMMHQSA-N
• XLogP: 11.38
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.96
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[(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] 5-O-(4-phenylphenyl) pentanedioate?

The IUPAC name of 1-O-[(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] 5-O-(4-phenylphenyl) pentanedioate (CID 101395090) is 1-O-[(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] 5-O-(4-phenylphenyl) pentanedioate.

What is the SMILES notation for 1-O-[(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] 5-O-(4-phenylphenyl) pentanedioate?

The canonical SMILES for 1-O-[(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] 5-O-(4-phenylphenyl) pentanedioate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)CCCC(=O)Oc5ccc(-c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 1-O-[(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] 5-O-(4-phenylphenyl) pentanedioate?

The InChIKey is HEAGDGUKVIVXBM-XGJNMMHQSA-N. The full InChI is InChI=1S/C44H60O4/c1-30(2)11-9-12-31(3)38-23-24-39-37-22-19-34-29-36(25-27-43(34,4)40(37)26-28-44(38,39)5)48-42(46)16-10-15-41(45)47-35-20-17-33(18-21-35)32-13-7-6-8-14-32/h6-8,13-14,17-21,30-31,36-40H,9-12,15-16,22-29H2,1-5H3/t31-,36?,37+,38-,39+,40+,43+,44-/m1/s1.

What are the key properties of 1-O-[(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] 5-O-(4-phenylphenyl) pentanedioate?

1-O-[(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] 5-O-(4-phenylphenyl) pentanedioate has a molecular weight of 652.96 g/mol, XLogP of 11.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(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] 5-O-(4-phenylphenyl) pentanedioate is sourced from PubChem (CID 101395090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).