(8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C20H25BrO2 — CID 70348799

IUPAC(8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CBr
InChIInChI=1S/C20H25BrO2/c1-2-19-9-7-16-15-6-4-14(22)11-13(15)3-5-17(16)18(19)8-10-20(19,23)12-21/h7,9,11,17-18,23H,2-6,8,10,12H2,1H3/t17-,18+,19+,20-/m1/s1
InChIKeyQCIPJEKJQIWECN-FUMNGEBKSA-N
MW377.32 g/mol
LogP4.48
Rot. Bonds2

About (8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70348799) has the molecular formula C20H25BrO2 and a molecular weight of 377.32 g/mol. Its IUPAC name is (8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID70348799
Molecular FormulaC20H25BrO2
Molecular Weight377.32 g/mol
Exact Mass376.10
IUPAC Name(8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CBr
InChIInChI=1S/C20H25BrO2/c1-2-19-9-7-16-15-6-4-14(22)11-13(15)3-5-17(16)18(19)8-10-20(19,23)12-21/h7,9,11,17-18,23H,2-6,8,10,12H2,1H3/t17-,18+,19+,20-/m1/s1
InChIKeyQCIPJEKJQIWECN-FUMNGEBKSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 70348799) is (8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CBr.
What is the InChIKey of (8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QCIPJEKJQIWECN-FUMNGEBKSA-N. The full InChI is InChI=1S/C20H25BrO2/c1-2-19-9-7-16-15-6-4-14(22)11-13(15)3-5-17(16)18(19)8-10-20(19,23)12-21/h7,9,11,17-18,23H,2-6,8,10,12H2,1H3/t17-,18+,19+,20-/m1/s1.
What are the key properties of (8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 377.32 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17S)-17-(bromomethyl)-13-ethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70348799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).