CID 124898168

C25H31F3O7 — CID 124898168

IUPAC—
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](OC(=O)C(F)(F)F)C[C@@]2(C)[C@H]1CC[C@@]21OCO[C@@]12COCO2
InChIInChI=1S/C25H31F3O7/c1-21-7-5-15(29)9-14(21)3-4-16-17-6-8-23(24(34-13-32-23)11-31-12-33-24)22(17,2)10-18(19(16)21)35-20(30)25(26,27)28/h9,16-19H,3-8,10-13H2,1-2H3/t16-,17+,18+,19+,21+,22+,23-,24+/m1/s1
InChIKeyAUFIFAZQWMGPNW-IBYAAYMMSA-N
MW500.51 g/mol
LogP4.05
Rot. Bonds1

About CID 124898168

CID 124898168 (PubChem CID 124898168) has the molecular formula C25H31F3O7 and a molecular weight of 500.51 g/mol.

Molecular Properties

Compound NameCID 124898168
PubChem CID124898168
Molecular FormulaC25H31F3O7
Molecular Weight500.51 g/mol
Exact Mass500.20
IUPAC Name—
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](OC(=O)C(F)(F)F)C[C@@]2(C)[C@H]1CC[C@@]21OCO[C@@]12COCO2
InChIInChI=1S/C25H31F3O7/c1-21-7-5-15(29)9-14(21)3-4-16-17-6-8-23(24(34-13-32-23)11-31-12-33-24)22(17,2)10-18(19(16)21)35-20(30)25(26,27)28/h9,16-19H,3-8,10-13H2,1-2H3/t16-,17+,18+,19+,21+,22+,23-,24+/m1/s1
InChIKeyAUFIFAZQWMGPNW-IBYAAYMMSA-N
XLogP4.05
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze CID 124898168 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

CID 1268909
CID 1268909
CID 25422375
CID 25422375
[17-(2-acetyloxyacetyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate
CID 3885518
SCHEMBL2077084
CID 59810282
[2-[10,13-dimethyl-16-methylidene-3-oxo-11,17-bis[(2,2,2-trifluoroacetyl)oxy]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 629620
CID 14233393
CID 14233393
chloromethyl (8S,9R,10R,13S,14S)-10,13-dimethyl-17-(methylsulfanylmethoxy)-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 67855510
CID 11812389
CID 11812389
[(8S,9R,10R,11R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 162842520
[(10R,13S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-15-yl] 2,2-dimethylpropanoate
CID 70807667
[(8S,9S,10R,11R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 124898736
[(8R,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 51722965

Frequently Asked Questions

What is the IUPAC name of CID 124898168?
The IUPAC name of CID 124898168 (CID 124898168) is not available.
What is the SMILES notation for CID 124898168?
The canonical SMILES for CID 124898168 is C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](OC(=O)C(F)(F)F)C[C@@]2(C)[C@H]1CC[C@@]21OCO[C@@]12COCO2.
What is the InChIKey of CID 124898168?
The InChIKey is AUFIFAZQWMGPNW-IBYAAYMMSA-N. The full InChI is InChI=1S/C25H31F3O7/c1-21-7-5-15(29)9-14(21)3-4-16-17-6-8-23(24(34-13-32-23)11-31-12-33-24)22(17,2)10-18(19(16)21)35-20(30)25(26,27)28/h9,16-19H,3-8,10-13H2,1-2H3/t16-,17+,18+,19+,21+,22+,23-,24+/m1/s1.
What are the key properties of CID 124898168?
CID 124898168 has a molecular weight of 500.51 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 124898168 is sourced from PubChem (CID 124898168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).