1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

C21H26F2O5 — CID 70602353

IUPAC1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
SMILESC[C@]12C=CC=CC1=C(F)C[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C21H26F2O5/c1-18-6-4-3-5-11(18)14(22)7-13-12-8-15(25)21(28,17(27)10-24)19(12,2)9-16(26)20(13,18)23/h3-6,12-13,15-16,24-26,28H,7-10H2,1-2H3/t12-,13-,15+,16-,18-,19-,20-,21-/m0/s1
InChIKeyCLYXDWZUGSBEEX-RNZUFMPVSA-N
MW396.43 g/mol
LogP1.51
Rot. Bonds2

About 1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone (PubChem CID 70602353) has the molecular formula C21H26F2O5 and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
PubChem CID70602353
Molecular FormulaC21H26F2O5
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
SMILESC[C@]12C=CC=CC1=C(F)C[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C21H26F2O5/c1-18-6-4-3-5-11(18)14(22)7-13-12-8-15(25)21(28,17(27)10-24)19(12,2)9-16(26)20(13,18)23/h3-6,12-13,15-16,24-26,28H,7-10H2,1-2H3/t12-,13-,15+,16-,18-,19-,20-,21-/m0/s1
InChIKeyCLYXDWZUGSBEEX-RNZUFMPVSA-N
XLogP1.51
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone with MolForge

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Related Compounds

(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 90759752
(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,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
(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
(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
(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
(7R,8S,9R,10S,11S,13S,14S,16R,17S)-7-bromo-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 22806061
1-[(8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 70602433
(9R,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91411584
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone (CID 70602353) is 1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone is C[C@]12C=CC=CC1=C(F)C[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of 1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
The InChIKey is CLYXDWZUGSBEEX-RNZUFMPVSA-N. The full InChI is InChI=1S/C21H26F2O5/c1-18-6-4-3-5-11(18)14(22)7-13-12-8-15(25)21(28,17(27)10-24)19(12,2)9-16(26)20(13,18)23/h3-6,12-13,15-16,24-26,28H,7-10H2,1-2H3/t12-,13-,15+,16-,18-,19-,20-,21-/m0/s1.
What are the key properties of 1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone has a molecular weight of 396.43 g/mol, XLogP of 1.51, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone is sourced from PubChem (CID 70602353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).