10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione

C21H27FO5 — CID 4204365

IUPAC10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione
SMILESCC1(O)C(=O)C2(C)CC(O)C3(F)C(CCC4=CC(=O)C=CC43C)C2CC1O
InChIInChI=1S/C21H27FO5/c1-18-10-16(25)21(22)13(14(18)9-15(24)20(3,27)17(18)26)5-4-11-8-12(23)6-7-19(11,21)2/h6-8,13-16,24-25,27H,4-5,9-10H2,1-3H3
InChIKeySPKUCNSUBYLCEE-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.65
Rot. Bonds

About 10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione

10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione (PubChem CID 4204365) has the molecular formula C21H27FO5 and a molecular weight of 378.44 g/mol. Its IUPAC name is 10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione.

Molecular Properties

Compound Name10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione
PubChem CID4204365
Molecular FormulaC21H27FO5
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione
SMILESCC1(O)C(=O)C2(C)CC(O)C3(F)C(CCC4=CC(=O)C=CC43C)C2CC1O
InChIInChI=1S/C21H27FO5/c1-18-10-16(25)21(22)13(14(18)9-15(24)20(3,27)17(18)26)5-4-11-8-12(23)6-7-19(11,21)2/h6-8,13-16,24-25,27H,4-5,9-10H2,1-3H3
InChIKeySPKUCNSUBYLCEE-UHFFFAOYSA-N
XLogP1.65
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-2,3,11-trihydroxy-2-(2-hydroxyacetyl)-10a,12a-dimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione
CID 154726069
(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10925673
(8S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54535827
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70022447
(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88831567
(8S,9R,10S,11R,13S,14S,16S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 93289042
(9R,10S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 58690193
(8S,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6452518
(9R,10S,13S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146156743
(8R,9R,10R,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124900703
(8R,9S,10S,11S,13R,14R,16R,17R)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124903172
(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 7061349

Frequently Asked Questions

What is the IUPAC name of 10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione?
The IUPAC name of 10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione (CID 4204365) is 10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione.
What is the SMILES notation for 10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione?
The canonical SMILES for 10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione is CC1(O)C(=O)C2(C)CC(O)C3(F)C(CCC4=CC(=O)C=CC43C)C2CC1O.
What is the InChIKey of 10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione?
The InChIKey is SPKUCNSUBYLCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO5/c1-18-10-16(25)21(22)13(14(18)9-15(24)20(3,27)17(18)26)5-4-11-8-12(23)6-7-19(11,21)2/h6-8,13-16,24-25,27H,4-5,9-10H2,1-3H3.
What are the key properties of 10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione?
10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione has a molecular weight of 378.44 g/mol, XLogP of 1.65, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10b-fluoro-2,3,11-trihydroxy-2,10a,12a-trimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione is sourced from PubChem (CID 4204365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).