(8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide

C22H29BrO5 — CID 56993125

IUPAC(8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide
SMILESC[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)CC(C(=O)Br)[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIInChI=1S/C22H29BrO5/c1-20-7-8-22(28)15(14(20)5-6-16(20)18(26)11-24)4-3-12-9-13(25)10-17(19(23)27)21(12,22)2/h9,14-17,24,28H,3-8,10-11H2,1-2H3/t14-,15-,16+,17?,20-,21+,22+/m0/s1
InChIKeyGGWXGZFJBRJQAY-TVAXIDLOSA-N
MW453.37 g/mol
LogP2.96
Rot. Bonds3

About (8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide

(8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide (PubChem CID 56993125) has the molecular formula C22H29BrO5 and a molecular weight of 453.37 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide
PubChem CID56993125
Molecular FormulaC22H29BrO5
Molecular Weight453.37 g/mol
Exact Mass452.12
IUPAC Name(8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide
SMILESC[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)CC(C(=O)Br)[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIInChI=1S/C22H29BrO5/c1-20-7-8-22(28)15(14(20)5-6-16(20)18(26)11-24)4-3-12-9-13(25)10-17(19(23)27)21(12,22)2/h9,14-17,24,28H,3-8,10-11H2,1-2H3/t14-,15-,16+,17?,20-,21+,22+/m0/s1
InChIKeyGGWXGZFJBRJQAY-TVAXIDLOSA-N
XLogP2.96
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide with MolForge

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Related Compounds

[(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 67860889
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933
S-[(7R,8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 16657482
S-[(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 57315953
[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
CID 57032615
(8R,9S,10R,13S,14S,17S)-1-fluoro-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70355800
(6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57057835
(8S,9S,10R,13S,14S,17S)-11-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355241
17-(2-hydroxyacetyl)-9,10,13-trimethyl-6-sulfanyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;methanamine
CID 142124265
(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 71554027

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide?
The IUPAC name of (8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide (CID 56993125) is (8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide.
What is the SMILES notation for (8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide?
The canonical SMILES for (8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide is C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)CC(C(=O)Br)[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO.
What is the InChIKey of (8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide?
The InChIKey is GGWXGZFJBRJQAY-TVAXIDLOSA-N. The full InChI is InChI=1S/C22H29BrO5/c1-20-7-8-22(28)15(14(20)5-6-16(20)18(26)11-24)4-3-12-9-13(25)10-17(19(23)27)21(12,22)2/h9,14-17,24,28H,3-8,10-11H2,1-2H3/t14-,15-,16+,17?,20-,21+,22+/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide?
(8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide has a molecular weight of 453.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide is sourced from PubChem (CID 56993125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).