F0D

3-{[(14beta,16alpha,17alpha)-3-(2-bromoethyl)-17-hydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide

Created:	2018-02-22
Last modified:	2024-09-27

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1 entries where F0D is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	6
Bond Count	70
Aromatic Bond Count	12

2D diagram of F0D

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Chemical Component Summary
Name	3-{[(14beta,16alpha,17alpha)-3-(2-bromoethyl)-17-hydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
Systematic Name (OpenEye OEToolkits)	3-[[(8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-3-(2-bromoethyl)-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
Formula	C₂₈ H₃₄ Br N O₂
Molecular Weight	496.479
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(CCBr)cc2c1C3C(CC2)C4C(CC3)(C(O)C(C4)Cc5cc(ccc5)C(N)=O)C
SMILES	CACTVS	3.385	C[C]12CC[CH]3[CH](CCc4cc(CCBr)ccc34)[CH]1C[CH](Cc5cccc(c5)C(N)=O)[CH]2O
SMILES	OpenEye OEToolkits	2.0.6	CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Cc5cccc(c5)C(=O)N)CCBr
Canonical SMILES	CACTVS	3.385	C[C@]12CC[C@H]3[C@@H](CCc4cc(CCBr)ccc34)[C@@H]1C[C@H](Cc5cccc(c5)C(N)=O)[C@@H]2O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5cccc(c5)C(=O)N)CCBr
InChI	InChI	1.03	InChI=1S/C28H34BrNO2/c1-28-11-9-23-22-7-5-17(10-12-29)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(30)32/h2-5,7,13-14,21,23-26,31H,6,8-12,15-16H2,1H3,(H2,30,32)/t21-,23+,24+,25-,26-,28-/m0/s1
InChIKey	InChI	1.03	LSFSILMVQQMGRP-OPRSCSRJSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2203397
PubChem	53494954
ChEMBL	CHEMBL2203397
CCDC/CSD	LURQUN

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.