[(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

C25H31BrO6 — CID 70626588

IUPAC[(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3C(Br)CC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C25H31BrO6/c1-5-20(31)32-25(19(30)12-27)13(2)8-16-21-17(26)10-14-9-15(28)6-7-23(14,3)22(21)18(29)11-24(16,25)4/h6-7,9,13,16-17,21-22,27H,5,8,10-12H2,1-4H3/t13?,16-,17?,21+,22-,23-,24-,25-/m0/s1
InChIKeyFNCLSWGQZMEEMT-FBKVCVBISA-N
MW507.42 g/mol
LogP3.35
Rot. Bonds4

About [(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 70626588) has the molecular formula C25H31BrO6 and a molecular weight of 507.42 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID70626588
Molecular FormulaC25H31BrO6
Molecular Weight507.42 g/mol
Exact Mass506.13
IUPAC Name[(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3C(Br)CC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C25H31BrO6/c1-5-20(31)32-25(19(30)12-27)13(2)8-16-21-17(26)10-14-9-15(28)6-7-23(14,3)22(21)18(29)11-24(16,25)4/h6-7,9,13,16-17,21-22,27H,5,8,10-12H2,1-4H3/t13?,16-,17?,21+,22-,23-,24-,25-/m0/s1
InChIKeyFNCLSWGQZMEEMT-FBKVCVBISA-N
XLogP3.35
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

[(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
[(8S,10S,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70502630
[(7S,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-7,11-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22806009
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-bromoacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22806102
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22805977
[(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-7-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88802344
(8S,9S,10R,13S,14S,17R)-7-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70616425
[(8S,9R,10S,13S,14S,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] propanoate
CID 67924445
[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
[(8S,9R,10S,13S,14S,16S,17R)-17-(2-bromoacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101132606
[17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 139600594
(8S,9S,10R,13S,14S,16S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 94029849

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 70626588) is [(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3C(Br)CC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is FNCLSWGQZMEEMT-FBKVCVBISA-N. The full InChI is InChI=1S/C25H31BrO6/c1-5-20(31)32-25(19(30)12-27)13(2)8-16-21-17(26)10-14-9-15(28)6-7-23(14,3)22(21)18(29)11-24(16,25)4/h6-7,9,13,16-17,21-22,27H,5,8,10-12H2,1-4H3/t13?,16-,17?,21+,22-,23-,24-,25-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
[(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 507.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 70626588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).