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

C45H57BrO6 — CID 124922395

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

[(3S,8R,9R,10R,13S,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate (PubChem CID 124922395) has the molecular formula C45H57BrO6 and a molecular weight of 773.85 g/mol. Its IUPAC name is [(3S,8R,9R,10R,13S,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

• Compound Name: [(3S,8R,9R,10R,13S,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
• PubChem CID: 124922395
• Molecular Formula: C45H57BrO6
• Molecular Weight: 773.85 g/mol
• Exact Mass: 772.33
• IUPAC Name: [(3S,8R,9R,10R,13S,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
• SMILES: Cc1oc2cc(OCC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@H]6CC[C@@H]([C@H](C)CCCC(C)C)[C@]6(C)CC[C@H]54)C3)ccc2c(=O)c1Oc1ccc(Br)cc1
• InChI: InChI=1S/C45H57BrO6/c1-27(2)8-7-9-28(3)37-18-19-38-35-16-10-30-24-34(20-22-44(30,5)39(35)21-23-45(37,38)6)51-41(47)26-49-33-15-17-36-40(25-33)50-29(4)43(42(36)48)52-32-13-11-31(46)12-14-32/h10-15,17,25,27-28,34-35,37-39H,7-9,16,18-24,26H2,1-6H3/t28-,34+,35-,37+,38-,39-,44+,45+/m1/s1
• InChIKey: CMVKMCOLLGHHPU-PXZKDPPNSA-N
• XLogP: 11.99
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.85
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	0
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,13S,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate?

The IUPAC name of [(3S,8R,9R,10R,13S,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate (CID 124922395) is [(3S,8R,9R,10R,13S,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate.

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

The canonical SMILES for [(3S,8R,9R,10R,13S,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate is Cc1oc2cc(OCC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@H]6CC[C@@H]([C@H](C)CCCC(C)C)[C@]6(C)CC[C@H]54)C3)ccc2c(=O)c1Oc1ccc(Br)cc1.

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

The InChIKey is CMVKMCOLLGHHPU-PXZKDPPNSA-N. The full InChI is InChI=1S/C45H57BrO6/c1-27(2)8-7-9-28(3)37-18-19-38-35-16-10-30-24-34(20-22-44(30,5)39(35)21-23-45(37,38)6)51-41(47)26-49-33-15-17-36-40(25-33)50-29(4)43(42(36)48)52-32-13-11-31(46)12-14-32/h10-15,17,25,27-28,34-35,37-39H,7-9,16,18-24,26H2,1-6H3/t28-,34+,35-,37+,38-,39-,44+,45+/m1/s1.

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

[(3S,8R,9R,10R,13S,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate has a molecular weight of 773.85 g/mol, XLogP of 11.99, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9R,10R,13S,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 124922395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).