[(3S,8S,9R,10R,13R,14R,17S)-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] 2-(2-oxochromen-7-yl)oxyacetate

C38H52O5 — CID 163071651

About [(3S,8S,9R,10R,13R,14R,17S)-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] 2-(2-oxochromen-7-yl)oxyacetate

[(3S,8S,9R,10R,13R,14R,17S)-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] 2-(2-oxochromen-7-yl)oxyacetate (PubChem CID 163071651) has the molecular formula C38H52O5 and a molecular weight of 588.83 g/mol. Its IUPAC name is [(3S,8S,9R,10R,13R,14R,17S)-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] 2-(2-oxochromen-7-yl)oxyacetate.

Molecular Properties

• Compound Name: [(3S,8S,9R,10R,13R,14R,17S)-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] 2-(2-oxochromen-7-yl)oxyacetate
• PubChem CID: 163071651
• Molecular Formula: C38H52O5
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.38
• IUPAC Name: [(3S,8S,9R,10R,13R,14R,17S)-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] 2-(2-oxochromen-7-yl)oxyacetate
• SMILES: CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5ccc6ccc(=O)oc6c5)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C38H52O5/c1-24(2)7-6-8-25(3)31-14-15-32-30-13-11-27-21-29(17-19-37(27,4)33(30)18-20-38(31,32)5)42-36(40)23-41-28-12-9-26-10-16-35(39)43-34(26)22-28/h9-12,16,22,24-25,29-33H,6-8,13-15,17-21,23H2,1-5H3/t25-,29+,30+,31+,32-,33-,37+,38-/m1/s1
• InChIKey: ZGMZFSHMKBKTCU-PBXVKZMGSA-N
• XLogP: 9.12
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9R,10R,13R,14R,17S)-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] 2-(2-oxochromen-7-yl)oxyacetate?

The IUPAC name of [(3S,8S,9R,10R,13R,14R,17S)-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] 2-(2-oxochromen-7-yl)oxyacetate (CID 163071651) is [(3S,8S,9R,10R,13R,14R,17S)-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] 2-(2-oxochromen-7-yl)oxyacetate.

What is the SMILES notation for [(3S,8S,9R,10R,13R,14R,17S)-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] 2-(2-oxochromen-7-yl)oxyacetate?

The canonical SMILES for [(3S,8S,9R,10R,13R,14R,17S)-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] 2-(2-oxochromen-7-yl)oxyacetate is CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5ccc6ccc(=O)oc6c5)CC[C@]4(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of [(3S,8S,9R,10R,13R,14R,17S)-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] 2-(2-oxochromen-7-yl)oxyacetate?

The InChIKey is ZGMZFSHMKBKTCU-PBXVKZMGSA-N. The full InChI is InChI=1S/C38H52O5/c1-24(2)7-6-8-25(3)31-14-15-32-30-13-11-27-21-29(17-19-37(27,4)33(30)18-20-38(31,32)5)42-36(40)23-41-28-12-9-26-10-16-35(39)43-34(26)22-28/h9-12,16,22,24-25,29-33H,6-8,13-15,17-21,23H2,1-5H3/t25-,29+,30+,31+,32-,33-,37+,38-/m1/s1.

What are the key properties of [(3S,8S,9R,10R,13R,14R,17S)-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] 2-(2-oxochromen-7-yl)oxyacetate?

[(3S,8S,9R,10R,13R,14R,17S)-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] 2-(2-oxochromen-7-yl)oxyacetate has a molecular weight of 588.83 g/mol, XLogP of 9.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9R,10R,13R,14R,17S)-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] 2-(2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 163071651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).