(8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one

C21H25BrO3 — CID 88820373

IUPAC(8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CBr
InChIInChI=1S/C21H25BrO3/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h5-6,8,11,15,17,25H,3-4,7,9-10,12H2,1-2H3/t15-,17+,19+,20+,21+/m1/s1
InChIKeyKPCAXQDFIPHWIT-ONKRVSLGSA-N
MW405.33 g/mol
LogP3.91
Rot. Bonds2

About (8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 88820373) has the molecular formula C21H25BrO3 and a molecular weight of 405.33 g/mol. Its IUPAC name is (8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID88820373
Molecular FormulaC21H25BrO3
Molecular Weight405.33 g/mol
Exact Mass404.10
IUPAC Name(8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CBr
InChIInChI=1S/C21H25BrO3/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h5-6,8,11,15,17,25H,3-4,7,9-10,12H2,1-2H3/t15-,17+,19+,20+,21+/m1/s1
InChIKeyKPCAXQDFIPHWIT-ONKRVSLGSA-N
XLogP3.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one (CID 88820373) is (8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CBr.
What is the InChIKey of (8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is KPCAXQDFIPHWIT-ONKRVSLGSA-N. The full InChI is InChI=1S/C21H25BrO3/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h5-6,8,11,15,17,25H,3-4,7,9-10,12H2,1-2H3/t15-,17+,19+,20+,21+/m1/s1.
What are the key properties of (8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 405.33 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88820373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).