8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C28H34FNO3S — CID 123713205

IUPAC8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1CN(Cc3cccs3)CC12C(=O)CF
InChIInChI=1S/C28H34FNO3S/c1-26-8-7-19(31)10-17(26)5-6-21-22-11-18-14-30(15-20-4-3-9-34-20)16-28(18,24(33)13-29)27(22,2)12-23(32)25(21)26/h3-4,7-10,18,21-23,25,32H,5-6,11-16H2,1-2H3
InChIKeyJOCFTEGXWFZBHC-UHFFFAOYSA-N
MW483.65 g/mol
LogP4.59
Rot. Bonds4

About 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 123713205) has the molecular formula C28H34FNO3S and a molecular weight of 483.65 g/mol. Its IUPAC name is 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID123713205
Molecular FormulaC28H34FNO3S
Molecular Weight483.65 g/mol
Exact Mass483.22
IUPAC Name8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1CN(Cc3cccs3)CC12C(=O)CF
InChIInChI=1S/C28H34FNO3S/c1-26-8-7-19(31)10-17(26)5-6-21-22-11-18-14-30(15-20-4-3-9-34-20)16-28(18,24(33)13-29)27(22,2)12-23(32)25(21)26/h3-4,7-10,18,21-23,25,32H,5-6,11-16H2,1-2H3
InChIKeyJOCFTEGXWFZBHC-UHFFFAOYSA-N
XLogP4.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

[2-[(1S,2S,4R,8R,9S,11S,12S,13R)-6-benzyl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 53353448
6-benzyl-19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 123212598
(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid
CID 67355045
(8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793150
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-2,9,13-trimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 88914815
(4R)-6-[4-(4-amino-2-methylidenebutyl)benzoyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 167165033
11-hydroxy-8-(2-hydroxyacetyl)-N,9,13-trimethyl-16-oxo-N-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxamide
CID 76719189
(4S,8R,9S,11S,13R)-6-(furan-2-carbonyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 118913591
(8S,9S,10R,13S,14S,16S,17R)-16-(fluoromethyl)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18657711
(8S,9S,10R,11S,13S,14S,16R,17S)-17-[(1S)-1,2-dihydroxyethyl]-11,16,17-trihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 91810678
(8S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 142289579
[2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 118913577

Frequently Asked Questions

What is the IUPAC name of 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 123713205) is 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1CN(Cc3cccs3)CC12C(=O)CF.
What is the InChIKey of 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is JOCFTEGXWFZBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO3S/c1-26-8-7-19(31)10-17(26)5-6-21-22-11-18-14-30(15-20-4-3-9-34-20)16-28(18,24(33)13-29)27(22,2)12-23(32)25(21)26/h3-4,7-10,18,21-23,25,32H,5-6,11-16H2,1-2H3.
What are the key properties of 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 483.65 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(thiophen-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 123713205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).