methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate

C28H22F6O9 — CID 10627624

IUPACmethyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate
SMILESCOC(=O)C12C3C4C5C6C7C8C5C5(OC(=O)C(F)(F)F)C9C(C%10C(C89C(C)=O)C7(O)C(OC(=O)C(F)(F)F)(C63)C%101)C2C45O
InChIInChI=1S/C28H22F6O9/c1-3(35)21-12-8-4-5-9-13-11(4)26(43-20(38)28(32,33)34)17-6(14(21)23(8,26)39)7-15(22(13,17)18(36)41-2)24(9,40)25(10(5)12,16(7)21)42-19(37)27(29,30)31/h4-17,39-40H,1-2H3
InChIKeyKVYPEHWUGRRAEI-UHFFFAOYSA-N
MW616.46 g/mol
LogP0.65
Rot. Bonds4

About methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate

methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate (PubChem CID 10627624) has the molecular formula C28H22F6O9 and a molecular weight of 616.46 g/mol. Its IUPAC name is methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate.

Molecular Properties

Compound Namemethyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate
PubChem CID10627624
Molecular FormulaC28H22F6O9
Molecular Weight616.46 g/mol
Exact Mass616.12
IUPAC Namemethyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate
SMILESCOC(=O)C12C3C4C5C6C7C8C5C5(OC(=O)C(F)(F)F)C9C(C%10C(C89C(C)=O)C7(O)C(OC(=O)C(F)(F)F)(C63)C%101)C2C45O
InChIInChI=1S/C28H22F6O9/c1-3(35)21-12-8-4-5-9-13-11(4)26(43-20(38)28(32,33)34)17-6(14(21)23(8,26)39)7-15(22(13,17)18(36)41-2)24(9,40)25(10(5)12,16(7)21)42-19(37)27(29,30)31/h4-17,39-40H,1-2H3
InChIKeyKVYPEHWUGRRAEI-UHFFFAOYSA-N
XLogP0.65
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.46
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate?
The IUPAC name of methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate (CID 10627624) is methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate.
What is the SMILES notation for methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate?
The canonical SMILES for methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate is COC(=O)C12C3C4C5C6C7C8C5C5(OC(=O)C(F)(F)F)C9C(C%10C(C89C(C)=O)C7(O)C(OC(=O)C(F)(F)F)(C63)C%101)C2C45O.
What is the InChIKey of methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate?
The InChIKey is KVYPEHWUGRRAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6O9/c1-3(35)21-12-8-4-5-9-13-11(4)26(43-20(38)28(32,33)34)17-6(14(21)23(8,26)39)7-15(22(13,17)18(36)41-2)24(9,40)25(10(5)12,16(7)21)42-19(37)27(29,30)31/h4-17,39-40H,1-2H3.
What are the key properties of methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate?
methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate has a molecular weight of 616.46 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate is sourced from PubChem (CID 10627624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).