[(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate

C49H74O3 — CID 102232435

About [(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate

[(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate (PubChem CID 102232435) has the molecular formula C49H74O3 and a molecular weight of 711.13 g/mol. Its IUPAC name is [(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate.

Molecular Properties

• Compound Name: [(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate
• PubChem CID: 102232435
• Molecular Formula: C49H74O3
• Molecular Weight: 711.13 g/mol
• Exact Mass: 710.56
• IUPAC Name: [(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc(C(=O)OC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1
• InChI: InChI=1S/C49H74O3/c1-34(2)13-10-15-36(5)16-12-17-37(6)29-32-51-41-22-19-39(20-23-41)47(50)52-42-27-30-48(8)40(33-42)21-24-43-45-26-25-44(38(7)18-11-14-35(3)4)49(45,9)31-28-46(43)48/h13,16,19-23,29,35,38,42-46H,10-12,14-15,17-18,24-28,30-33H2,1-9H3/b36-16+,37-29+/t38-,42?,43+,44-,45+,46+,48+,49-/m1/s1
• InChIKey: UUFBAFWYXXPRPG-PFKLKARCSA-N
• XLogP: 14.05
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.13
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate?

The IUPAC name of [(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate (CID 102232435) is [(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate.

What is the SMILES notation for [(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate?

The canonical SMILES for [(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc(C(=O)OC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1.

What is the InChIKey of [(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate?

The InChIKey is UUFBAFWYXXPRPG-PFKLKARCSA-N. The full InChI is InChI=1S/C49H74O3/c1-34(2)13-10-15-36(5)16-12-17-37(6)29-32-51-41-22-19-39(20-23-41)47(50)52-42-27-30-48(8)40(33-42)21-24-43-45-26-25-44(38(7)18-11-14-35(3)4)49(45,9)31-28-46(43)48/h13,16,19-23,29,35,38,42-46H,10-12,14-15,17-18,24-28,30-33H2,1-9H3/b36-16+,37-29+/t38-,42?,43+,44-,45+,46+,48+,49-/m1/s1.

What are the key properties of [(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate?

[(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate has a molecular weight of 711.13 g/mol, XLogP of 14.05, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoate is sourced from PubChem (CID 102232435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).