[(3S,10R,13R,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] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate

C40H56O5 — CID 44662354

About [(3S,10R,13R,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] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate

[(3S,10R,13R,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] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 44662354) has the molecular formula C40H56O5 and a molecular weight of 616.88 g/mol. Its IUPAC name is [(3S,10R,13R,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] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

• Compound Name: [(3S,10R,13R,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] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
• PubChem CID: 44662354
• Molecular Formula: C40H56O5
• Molecular Weight: 616.88 g/mol
• Exact Mass: 616.41
• IUPAC Name: [(3S,10R,13R,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] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
• SMILES: CCc1cc(=O)oc2cc(OCC(=O)O[C@H]3CC[C@@]4(C)C(=CCC5C4CC[C@@]4(C)C5CC[C@@H]4[C@H](C)CCCC(C)C)C3)ccc12
• InChI: InChI=1S/C40H56O5/c1-7-27-21-37(41)45-36-23-29(12-14-31(27)36)43-24-38(42)44-30-17-19-39(5)28(22-30)11-13-32-34-16-15-33(26(4)10-8-9-25(2)3)40(34,6)20-18-35(32)39/h11-12,14,21,23,25-26,30,32-35H,7-10,13,15-20,22,24H2,1-6H3/t26-,30+,32?,33-,34?,35?,39+,40-/m1/s1
• InChIKey: IWMZZZKMYAZSLW-ROSFQWPFSA-N
• XLogP: 9.69
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.88
LogP ≤ 5	9.69
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,10R,13R,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] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate?

The IUPAC name of [(3S,10R,13R,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] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate (CID 44662354) is [(3S,10R,13R,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] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate.

What is the SMILES notation for [(3S,10R,13R,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] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate?

The canonical SMILES for [(3S,10R,13R,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] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate is CCc1cc(=O)oc2cc(OCC(=O)O[C@H]3CC[C@@]4(C)C(=CCC5C4CC[C@@]4(C)C5CC[C@@H]4[C@H](C)CCCC(C)C)C3)ccc12.

What is the InChIKey of [(3S,10R,13R,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] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate?

The InChIKey is IWMZZZKMYAZSLW-ROSFQWPFSA-N. The full InChI is InChI=1S/C40H56O5/c1-7-27-21-37(41)45-36-23-29(12-14-31(27)36)43-24-38(42)44-30-17-19-39(5)28(22-30)11-13-32-34-16-15-33(26(4)10-8-9-25(2)3)40(34,6)20-18-35(32)39/h11-12,14,21,23,25-26,30,32-35H,7-10,13,15-20,22,24H2,1-6H3/t26-,30+,32?,33-,34?,35?,39+,40-/m1/s1.

What are the key properties of [(3S,10R,13R,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] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate?

[(3S,10R,13R,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] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 616.88 g/mol, XLogP of 9.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13R,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] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 44662354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).