CID 91001940

C24H30F2O6 — CID 91001940

IUPAC—
SMILESC[C@H]1C[C@H]2[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/C24H30F2O6/c1-13-6-15-16-8-18(25)17-7-14(27)4-5-20(17,2)23(16,26)19(28)9-21(15,3)24(13)22(31-12-32-24)10-29-11-30-22/h4-5,13,15-16,19,28H,6-12H2,1-3H3/t13-,15-,16-,19-,20-,21-,22?,23-,24+/m0/s1
InChIKeyKKGPBWSLHFLJKS-GDDIWXMRSA-N
MW452.49 g/mol
LogP3.34
Rot. Bonds

About CID 91001940

CID 91001940 (PubChem CID 91001940) has the molecular formula C24H30F2O6 and a molecular weight of 452.49 g/mol.

Molecular Properties

Compound NameCID 91001940
PubChem CID91001940
Molecular FormulaC24H30F2O6
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name—
SMILESC[C@H]1C[C@H]2[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/C24H30F2O6/c1-13-6-15-16-8-18(25)17-7-14(27)4-5-20(17,2)23(16,26)19(28)9-21(15,3)24(13)22(31-12-32-24)10-29-11-30-22/h4-5,13,15-16,19,28H,6-12H2,1-3H3/t13-,15-,16-,19-,20-,21-,22?,23-,24+/m0/s1
InChIKeyKKGPBWSLHFLJKS-GDDIWXMRSA-N
XLogP3.34
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 91156427
CID 91156427
(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
(9R,10S,11S,13S,14S,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-carbothioic S-acid
CID 91059080
(8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91176728
[(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-17-(hydroxymethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 91142873
(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
(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91476083
[(8S,9R,10S,11S,13S,14S,16S)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 91358129
CID 70928686
CID 70928686
(8S,9R,10S,11S,13S,14S,16R,17R)-17-benzoyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90783483
(9R,10S,11S,13S,16R,17R)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90932231
(8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylhexan-3-yloxycarbonyloxy)-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91540146

Frequently Asked Questions

What is the IUPAC name of CID 91001940?
The IUPAC name of CID 91001940 (CID 91001940) is not available.
What is the SMILES notation for CID 91001940?
The canonical SMILES for CID 91001940 is C[C@H]1C[C@H]2[C@@H]3CC(F)=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 91001940?
The InChIKey is KKGPBWSLHFLJKS-GDDIWXMRSA-N. The full InChI is InChI=1S/C24H30F2O6/c1-13-6-15-16-8-18(25)17-7-14(27)4-5-20(17,2)23(16,26)19(28)9-21(15,3)24(13)22(31-12-32-24)10-29-11-30-22/h4-5,13,15-16,19,28H,6-12H2,1-3H3/t13-,15-,16-,19-,20-,21-,22?,23-,24+/m0/s1.
What are the key properties of CID 91001940?
CID 91001940 has a molecular weight of 452.49 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91001940 is sourced from PubChem (CID 91001940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).