CID 91156427

C24H31FO6 — CID 91156427

IUPAC—
SMILESC[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/C24H31FO6/c1-14-8-18-17-5-4-15-9-16(26)6-7-20(15,2)23(17,25)19(27)10-21(18,3)24(14)22(30-13-31-24)11-28-12-29-22/h4,6-7,14,17-19,27H,5,8-13H2,1-3H3/t14-,17+,18+,19+,20+,21+,22?,23+,24-/m1/s1
InChIKeyMAUOETRHEWIVHG-WHJXKZSUSA-N
MW434.50 g/mol
LogP3.05
Rot. Bonds

About CID 91156427

CID 91156427 (PubChem CID 91156427) has the molecular formula C24H31FO6 and a molecular weight of 434.50 g/mol.

Molecular Properties

Compound NameCID 91156427
PubChem CID91156427
Molecular FormulaC24H31FO6
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name—
SMILESC[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/C24H31FO6/c1-14-8-18-17-5-4-15-9-16(26)6-7-20(15,2)23(17,25)19(27)10-21(18,3)24(14)22(30-13-31-24)11-28-12-29-22/h4,6-7,14,17-19,27H,5,8-13H2,1-3H3/t14-,17+,18+,19+,20+,21+,22?,23+,24-/m1/s1
InChIKeyMAUOETRHEWIVHG-WHJXKZSUSA-N
XLogP3.05
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 91001940
CID 91001940
(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91604910
(4R,9'R,10'S,11'S,13'S,16'R)-9'-fluoro-11'-hydroxy-2,2,10',13',16'-pentamethylspiro[1,3-dioxane-4,17'-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
CID 91605909
CID 70928686
CID 70928686
(9R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 91155380
[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91024624
CID 90835718
CID 90835718
[2-[(9R,11S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate
CID 91485365
CID 59809883
CID 59809883
CID 59810078
CID 59810078
CID 91523403
CID 91523403
[2-(12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-diene-6,1'-cyclopentane]-8-yl)-2-oxoethyl] acetate
CID 91470632

Frequently Asked Questions

What is the IUPAC name of CID 91156427?
The IUPAC name of CID 91156427 (CID 91156427) is not available.
What is the SMILES notation for CID 91156427?
The canonical SMILES for CID 91156427 is C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.
What is the InChIKey of CID 91156427?
The InChIKey is MAUOETRHEWIVHG-WHJXKZSUSA-N. The full InChI is InChI=1S/C24H31FO6/c1-14-8-18-17-5-4-15-9-16(26)6-7-20(15,2)23(17,25)19(27)10-21(18,3)24(14)22(30-13-31-24)11-28-12-29-22/h4,6-7,14,17-19,27H,5,8-13H2,1-3H3/t14-,17+,18+,19+,20+,21+,22?,23+,24-/m1/s1.
What are the key properties of CID 91156427?
CID 91156427 has a molecular weight of 434.50 g/mol, XLogP of 3.05, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91156427 is sourced from PubChem (CID 91156427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).