[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate

C44H56O6 — CID 124712052

About [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate

[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate (PubChem CID 124712052) has the molecular formula C44H56O6 and a molecular weight of 680.93 g/mol. Its IUPAC name is [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate.

Molecular Properties

• Compound Name: [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate
• PubChem CID: 124712052
• Molecular Formula: C44H56O6
• Molecular Weight: 680.93 g/mol
• Exact Mass: 680.41
• IUPAC Name: [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate
• SMILES: CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)COc5cc(O)c6c(=O)cc(-c7ccccc7)oc6c5)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C44H56O6/c1-27(2)10-9-11-28(3)34-16-17-35-33-15-14-30-22-31(18-20-43(30,4)36(33)19-21-44(34,35)5)49-41(47)26-48-32-23-37(45)42-38(46)25-39(50-40(42)24-32)29-12-7-6-8-13-29/h6-8,12-14,23-25,27-28,31,33-36,45H,9-11,15-22,26H2,1-5H3/t28-,31-,33+,34-,35+,36+,43-,44+/m0/s1
• InChIKey: WXIZXILJEQMMHV-BZBHIZKWSA-N
• XLogP: 10.50
• TPSA: 85.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.93
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate?

The IUPAC name of [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate (CID 124712052) is [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate.

What is the SMILES notation for [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate?

The canonical SMILES for [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)COc5cc(O)c6c(=O)cc(-c7ccccc7)oc6c5)CC[C@]4(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate?

The InChIKey is WXIZXILJEQMMHV-BZBHIZKWSA-N. The full InChI is InChI=1S/C44H56O6/c1-27(2)10-9-11-28(3)34-16-17-35-33-15-14-30-22-31(18-20-43(30,4)36(33)19-21-44(34,35)5)49-41(47)26-48-32-23-37(45)42-38(46)25-39(50-40(42)24-32)29-12-7-6-8-13-29/h6-8,12-14,23-25,27-28,31,33-36,45H,9-11,15-22,26H2,1-5H3/t28-,31-,33+,34-,35+,36+,43-,44+/m0/s1.

What are the key properties of [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate?

[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate has a molecular weight of 680.93 g/mol, XLogP of 10.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate is sourced from PubChem (CID 124712052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).