[(3R,8S,9R,10S,13S,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] 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate

C47H62O5 — CID 163071407

About [(3R,8S,9R,10S,13S,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] 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate

[(3R,8S,9R,10S,13S,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] 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 163071407) has the molecular formula C47H62O5 and a molecular weight of 707.01 g/mol. Its IUPAC name is [(3R,8S,9R,10S,13S,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] 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

• Compound Name: [(3R,8S,9R,10S,13S,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] 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
• PubChem CID: 163071407
• Molecular Formula: C47H62O5
• Molecular Weight: 707.01 g/mol
• Exact Mass: 706.46
• IUPAC Name: [(3R,8S,9R,10S,13S,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] 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
• SMILES: Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)O[C@@H]3CC[C@]4(C)C(=CC[C@@H]5[C@H]4CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]54)C3)ccc12
• InChI: InChI=1S/C47H62O5/c1-29(2)12-11-13-30(3)39-19-20-40-37-17-16-34-27-35(22-24-46(34,6)41(37)23-25-47(39,40)7)51-43(48)28-50-42-21-18-36-31(4)38(26-33-14-9-8-10-15-33)45(49)52-44(36)32(42)5/h8-10,14-16,18,21,29-30,35,37,39-41H,11-13,17,19-20,22-28H2,1-7H3/t30-,35-,37+,39-,40+,41-,46-,47+/m1/s1
• InChIKey: QGSMLEVCLDBXAJ-MSVDMTFYSA-N
• XLogP: 11.33
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.01
LogP ≤ 5	11.33
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 [(3R,8S,9R,10S,13S,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] 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate?

The IUPAC name of [(3R,8S,9R,10S,13S,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] 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate (CID 163071407) is [(3R,8S,9R,10S,13S,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] 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate.

What is the SMILES notation for [(3R,8S,9R,10S,13S,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] 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate?

The canonical SMILES for [(3R,8S,9R,10S,13S,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] 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate is Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)O[C@@H]3CC[C@]4(C)C(=CC[C@@H]5[C@H]4CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]54)C3)ccc12.

What is the InChIKey of [(3R,8S,9R,10S,13S,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] 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate?

The InChIKey is QGSMLEVCLDBXAJ-MSVDMTFYSA-N. The full InChI is InChI=1S/C47H62O5/c1-29(2)12-11-13-30(3)39-19-20-40-37-17-16-34-27-35(22-24-46(34,6)41(37)23-25-47(39,40)7)51-43(48)28-50-42-21-18-36-31(4)38(26-33-14-9-8-10-15-33)45(49)52-44(36)32(42)5/h8-10,14-16,18,21,29-30,35,37,39-41H,11-13,17,19-20,22-28H2,1-7H3/t30-,35-,37+,39-,40+,41-,46-,47+/m1/s1.

What are the key properties of [(3R,8S,9R,10S,13S,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] 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate?

[(3R,8S,9R,10S,13S,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] 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 707.01 g/mol, XLogP of 11.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8S,9R,10S,13S,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] 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 163071407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).