[(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate

C32H36Br2O7 — CID 22805970

IUPAC[(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESCCC(=O)OCC(=O)[C@]1(OC(=O)c2ccccc2)[C@H](C)C[C@H]2[C@@H]3[C@H](Br)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C
InChIInChI=1S/C32H36Br2O7/c1-5-26(38)40-17-25(37)32(41-28(39)19-9-7-6-8-10-19)18(2)13-22-27-23(33)15-20-14-21(35)11-12-29(20,3)31(27,34)24(36)16-30(22,32)4/h6-12,14,18,22-24,27,36H,5,13,15-17H2,1-4H3/t18-,22+,23-,24+,27-,29+,30+,31-,32-/m1/s1
InChIKeyPOCAPVYNAWIYPJ-AMJVIOSXSA-N
MW692.44 g/mol
LogP5.52
Rot. Bonds6

About [(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate

[(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 22805970) has the molecular formula C32H36Br2O7 and a molecular weight of 692.44 g/mol. Its IUPAC name is [(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

Compound Name[(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
PubChem CID22805970
Molecular FormulaC32H36Br2O7
Molecular Weight692.44 g/mol
Exact Mass690.08
IUPAC Name[(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESCCC(=O)OCC(=O)[C@]1(OC(=O)c2ccccc2)[C@H](C)C[C@H]2[C@@H]3[C@H](Br)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C
InChIInChI=1S/C32H36Br2O7/c1-5-26(38)40-17-25(37)32(41-28(39)19-9-7-6-8-10-19)18(2)13-22-27-23(33)15-20-14-21(35)11-12-29(20,3)31(27,34)24(36)16-30(22,32)4/h6-12,14,18,22-24,27,36H,5,13,15-17H2,1-4H3/t18-,22+,23-,24+,27-,29+,30+,31-,32-/m1/s1
InChIKeyPOCAPVYNAWIYPJ-AMJVIOSXSA-N
XLogP5.52
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.44
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate with MolForge

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Related Compounds

[2-[(7R,8S,9R,10S,11S,13S,14S,16S,17S)-7-bromo-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 22806064
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
CID 67924439
[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-bromo-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 70616018
[2-[(8S,9S,10S,13S,14S,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 129010238
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 21700
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 87063840
[2-[(8S,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;propanoic acid;hydrate
CID 66592976
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
CID 70615647
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70502594
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-(2-ethylsulfanylacetyl)oxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 14585194
[(9R,10S,11S,13S,16S,17R)-17-(2-carboxyoxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 131698441
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 5282492

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The IUPAC name of [(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate (CID 22805970) is [(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate.
What is the SMILES notation for [(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The canonical SMILES for [(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate is CCC(=O)OCC(=O)[C@]1(OC(=O)c2ccccc2)[C@H](C)C[C@H]2[C@@H]3[C@H](Br)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C.
What is the InChIKey of [(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The InChIKey is POCAPVYNAWIYPJ-AMJVIOSXSA-N. The full InChI is InChI=1S/C32H36Br2O7/c1-5-26(38)40-17-25(37)32(41-28(39)19-9-7-6-8-10-19)18(2)13-22-27-23(33)15-20-14-21(35)11-12-29(20,3)31(27,34)24(36)16-30(22,32)4/h6-12,14,18,22-24,27,36H,5,13,15-17H2,1-4H3/t18-,22+,23-,24+,27-,29+,30+,31-,32-/m1/s1.
What are the key properties of [(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate?
[(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 692.44 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9R,10S,11S,13S,14S,16R,17S)-7,9-dibromo-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 22805970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).