(8S,10S,13S,14S,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C22H29BrO3 — CID 88820384

IUPAC(8S,10S,13S,14S,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CBr
InChIInChI=1S/C22H29BrO3/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h7,11,13,16,18,26H,4-6,8-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1
InChIKeyZEVSOHFGRMARMB-DGEXFFLYSA-N
MW421.38 g/mol
LogP4.38
Rot. Bonds2

About (8S,10S,13S,14S,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 88820384) has the molecular formula C22H29BrO3 and a molecular weight of 421.38 g/mol. Its IUPAC name is (8S,10S,13S,14S,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13S,14S,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID88820384
Molecular FormulaC22H29BrO3
Molecular Weight421.38 g/mol
Exact Mass420.13
IUPAC Name(8S,10S,13S,14S,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CBr
InChIInChI=1S/C22H29BrO3/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h7,11,13,16,18,26H,4-6,8-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1
InChIKeyZEVSOHFGRMARMB-DGEXFFLYSA-N
XLogP4.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.38
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,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13S,14S,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 88820384) is (8S,10S,13S,14S,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13S,14S,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13S,14S,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CBr.
What is the InChIKey of (8S,10S,13S,14S,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ZEVSOHFGRMARMB-DGEXFFLYSA-N. The full InChI is InChI=1S/C22H29BrO3/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h7,11,13,16,18,26H,4-6,8-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1.
What are the key properties of (8S,10S,13S,14S,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,10S,13S,14S,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 421.38 g/mol, XLogP of 4.38, 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,16R,17R)-17-(2-bromoacetyl)-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88820384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).