4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid

C25H30F2O10 — CID 78411146

IUPAC4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
SMILESCC12C=CC(=O)C=C1C(F)CC1C3CC(O)(CC(=O)O)C(O)(C(=O)C(O)CC(=O)O)C3(C)CC(O)C12F
InChIInChI=1S/C25H30F2O10/c1-21-4-3-11(28)5-13(21)15(26)6-12-14-8-23(36,10-19(33)34)25(37,20(35)16(29)7-18(31)32)22(14,2)9-17(30)24(12,21)27/h3-5,12,14-17,29-30,36-37H,6-10H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyHADBRQWKADXKGS-UHFFFAOYSA-N
MW528.50 g/mol
LogP0.26
Rot. Bonds6

About 4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid

4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (PubChem CID 78411146) has the molecular formula C25H30F2O10 and a molecular weight of 528.50 g/mol. Its IUPAC name is 4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
PubChem CID78411146
Molecular FormulaC25H30F2O10
Molecular Weight528.50 g/mol
Exact Mass528.18
IUPAC Name4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
SMILESCC12C=CC(=O)C=C1C(F)CC1C3CC(O)(CC(=O)O)C(O)(C(=O)C(O)CC(=O)O)C3(C)CC(O)C12F
InChIInChI=1S/C25H30F2O10/c1-21-4-3-11(28)5-13(21)15(26)6-12-14-8-23(36,10-19(33)34)25(37,20(35)16(29)7-18(31)32)22(14,2)9-17(30)24(12,21)27/h3-5,12,14-17,29-30,36-37H,6-10H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyHADBRQWKADXKGS-UHFFFAOYSA-N
XLogP0.26
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.50
LogP ≤ 50.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 6454062
2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 68911745
(6S,9R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 167164861
(8R,9S,10R,11S,13S,14S,17S)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6713129
S-(hydroxymethyl) (6S,9R,11S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 58653075
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 169440690
4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 22816513
(6S,8R,9S,10S,11S,13R,14R,16R,17S)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918796
S-(fluoromethyl) (6S,8S,9R,11S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 122130768
(6S,8S,9R,10S,11R,13S,14S,17R)-17-acetyl-6,9-difluoro-11,17-dihydroxy-10,13-dimethyl-16-methylidene-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793222
6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 4198846
(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-17-(2-propan-2-yloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 146436135

Frequently Asked Questions

What is the IUPAC name of 4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (CID 78411146) is 4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid is CC12C=CC(=O)C=C1C(F)CC1C3CC(O)(CC(=O)O)C(O)(C(=O)C(O)CC(=O)O)C3(C)CC(O)C12F.
What is the InChIKey of 4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
The InChIKey is HADBRQWKADXKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2O10/c1-21-4-3-11(28)5-13(21)15(26)6-12-14-8-23(36,10-19(33)34)25(37,20(35)16(29)7-18(31)32)22(14,2)9-17(30)24(12,21)27/h3-5,12,14-17,29-30,36-37H,6-10H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 528.50 g/mol, XLogP of 0.26, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 78411146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).