[(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate

C23H31BrO7 — CID 57025529

IUPAC[(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILESCC(=O)OC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3(Br)[C@]21C
InChIInChI=1S/C23H31BrO7/c1-12(26)31-19-9-14(27)8-13-4-5-16-15-6-7-22(30,18(29)11-25)20(15,2)10-17(28)23(16,24)21(13,19)3/h8,15-17,19,25,28,30H,4-7,9-11H2,1-3H3/t15-,16-,17-,19?,20-,21+,22-,23-/m0/s1
InChIKeyVMMREPLTYQCUDX-GOXSEMRWSA-N
MW499.40 g/mol
LogP1.84
Rot. Bonds3

About [(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate

[(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate (PubChem CID 57025529) has the molecular formula C23H31BrO7 and a molecular weight of 499.40 g/mol. Its IUPAC name is [(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate.

Molecular Properties

Compound Name[(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate
PubChem CID57025529
Molecular FormulaC23H31BrO7
Molecular Weight499.40 g/mol
Exact Mass498.13
IUPAC Name[(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILESCC(=O)OC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3(Br)[C@]21C
InChIInChI=1S/C23H31BrO7/c1-12(26)31-19-9-14(27)8-13-4-5-16-15-6-7-22(30,18(29)11-25)20(15,2)10-17(28)23(16,24)21(13,19)3/h8,15-17,19,25,28,30H,4-7,9-11H2,1-3H3/t15-,16-,17-,19?,20-,21+,22-,23-/m0/s1
InChIKeyVMMREPLTYQCUDX-GOXSEMRWSA-N
XLogP1.84
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate with MolForge

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Related Compounds

[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9-sulfanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate
CID 175111642
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 57072238
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 56990455
[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 21139584
[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 69450396
(8S,9R,10S,11S,13S,14S,17R)-9,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57210719
(8R,9S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 163285195
[2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67810759
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-(1-hydroxyethyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57105865
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methanesulfonate
CID 87387478
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] cyclopropanecarboxylate
CID 175202000
[(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate
CID 68816460

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate?
The IUPAC name of [(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate (CID 57025529) is [(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate.
What is the SMILES notation for [(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate?
The canonical SMILES for [(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate is CC(=O)OC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3(Br)[C@]21C.
What is the InChIKey of [(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate?
The InChIKey is VMMREPLTYQCUDX-GOXSEMRWSA-N. The full InChI is InChI=1S/C23H31BrO7/c1-12(26)31-19-9-14(27)8-13-4-5-16-15-6-7-22(30,18(29)11-25)20(15,2)10-17(28)23(16,24)21(13,19)3/h8,15-17,19,25,28,30H,4-7,9-11H2,1-3H3/t15-,16-,17-,19?,20-,21+,22-,23-/m0/s1.
What are the key properties of [(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate?
[(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate has a molecular weight of 499.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate is sourced from PubChem (CID 57025529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).