(1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

C25H29BrO5S — CID 11846834

IUPAC(1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C[C@H]1O[C@@H](c3ccc(Br)s3)O[C@]12C(=O)CO
InChIInChI=1S/C25H29BrO5S/c1-24-9-8-16-15-5-3-14(28)10-13(15)2-4-17(16)18(24)11-21-25(24,20(29)12-27)31-23(30-21)19-6-7-22(26)32-19/h6-7,10,15-18,21,23,27H,2-5,8-9,11-12H2,1H3/t15-,16+,17+,18-,21+,23+,24-,25+/m0/s1
InChIKeyXYERXBAPKXLNAC-FDGMMMINSA-N
MW521.47 g/mol
LogP4.98
Rot. Bonds3

About (1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

(1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one (PubChem CID 11846834) has the molecular formula C25H29BrO5S and a molecular weight of 521.47 g/mol. Its IUPAC name is (1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one.

Molecular Properties

Compound Name(1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
PubChem CID11846834
Molecular FormulaC25H29BrO5S
Molecular Weight521.47 g/mol
Exact Mass520.09
IUPAC Name(1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C[C@H]1O[C@@H](c3ccc(Br)s3)O[C@]12C(=O)CO
InChIInChI=1S/C25H29BrO5S/c1-24-9-8-16-15-5-3-14(28)10-13(15)2-4-17(16)18(24)11-21-25(24,20(29)12-27)31-23(30-21)19-6-7-22(26)32-19/h6-7,10,15-18,21,23,27H,2-5,8-9,11-12H2,1H3/t15-,16+,17+,18-,21+,23+,24-,25+/m0/s1
InChIKeyXYERXBAPKXLNAC-FDGMMMINSA-N
XLogP4.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903834
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
(8R,9S,10R,13S,14S,16S)-17-ethynyl-16,17-dihydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 139025742
[(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213187
(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-(4-aminophenyl)sulfonylphenyl]-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134492130
(1S,2S,4R,8S,9S,11S,12S,13R)-6-(2-bromo-4-pyridinyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 59445565
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
13-methyl-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
CID 162978922
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
2-[(8R,9S,10R,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 67799095
(5'R,8R,9S,10R,13S,14S,17S)-5',13-dimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3,3'-dione
CID 101105926

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
The IUPAC name of (1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one (CID 11846834) is (1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one.
What is the SMILES notation for (1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
The canonical SMILES for (1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C[C@H]1O[C@@H](c3ccc(Br)s3)O[C@]12C(=O)CO.
What is the InChIKey of (1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
The InChIKey is XYERXBAPKXLNAC-FDGMMMINSA-N. The full InChI is InChI=1S/C25H29BrO5S/c1-24-9-8-16-15-5-3-14(28)10-13(15)2-4-17(16)18(24)11-21-25(24,20(29)12-27)31-23(30-21)19-6-7-22(26)32-19/h6-7,10,15-18,21,23,27H,2-5,8-9,11-12H2,1H3/t15-,16+,17+,18-,21+,23+,24-,25+/m0/s1.
What are the key properties of (1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
(1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one has a molecular weight of 521.47 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one is sourced from PubChem (CID 11846834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).