[(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate

C27H35F3N6O9 — CID 10722843

IUPAC[(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate
SMILESCC(=O)OCc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N2.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H34N6O7.C2HF3O2/c1-15(32)38-14-16-7-8-17-11-18(16)23(35)29-13-22(34)28-12-21(33)27-9-3-2-5-19(26)25(37)31-10-4-6-20(31)24(36)30-17;3-2(4,5)1(6)7/h7-8,11,19-20H,2-6,9-10,12-14,26H2,1H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36);(H,6,7)/t19-,20-;/m0./s1
InChIKeySAYCQUGHDDBYNY-FKLPMGAJSA-N
MW644.60 g/mol
LogP-2.27
Rot. Bonds2

About [(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate

[(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 10722843) has the molecular formula C27H35F3N6O9 and a molecular weight of 644.60 g/mol. Its IUPAC name is [(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate
PubChem CID10722843
Molecular FormulaC27H35F3N6O9
Molecular Weight644.60 g/mol
Exact Mass644.24
IUPAC Name[(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate
SMILESCC(=O)OCc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N2.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H34N6O7.C2HF3O2/c1-15(32)38-14-16-7-8-17-11-18(16)23(35)29-13-22(34)28-12-21(33)27-9-3-2-5-19(26)25(37)31-10-4-6-20(31)24(36)30-17;3-2(4,5)1(6)7/h7-8,11,19-20H,2-6,9-10,12-14,26H2,1H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36);(H,6,7)/t19-,20-;/m0./s1
InChIKeySAYCQUGHDDBYNY-FKLPMGAJSA-N
XLogP-2.27
TPSA230.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.60
LogP ≤ 5-2.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(4S,10S)-24-(dioctylsulfoniomethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium
CID 91930836
benzyl N-[(4S,10S)-3,9,16,19,22-pentaoxo-24-(phenoxymethyl)-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]carbamate
CID 10699887
[(4S)-4-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-20-yl]methyl-dimethylsulfanium
CID 10078626
(5Z)-4,6-diamino-3-tert-butylspiro[1,4,9,12,18,21-hexazabicyclo[21.3.0]hexacos-5-ene-7,1'-cyclopropane]-2,10,13,19,22-pentone
CID 166917039
[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)furan-2-yl]methyl acetate
CID 163573801
[2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
CID 18280977
(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
CID 1487670
butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
CID 142041991
3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate
CID 145401176
methyl (3S,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate
CID 159274047
methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate
CID 121445112
3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 45271531

Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate (CID 10722843) is [(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate is CC(=O)OCc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N2.O=C([O-])C(F)(F)F.
What is the InChIKey of [(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is SAYCQUGHDDBYNY-FKLPMGAJSA-N. The full InChI is InChI=1S/C25H34N6O7.C2HF3O2/c1-15(32)38-14-16-7-8-17-11-18(16)23(35)29-13-22(34)28-12-21(33)27-9-3-2-5-19(26)25(37)31-10-4-6-20(31)24(36)30-17;3-2(4,5)1(6)7/h7-8,11,19-20H,2-6,9-10,12-14,26H2,1H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36);(H,6,7)/t19-,20-;/m0./s1.
What are the key properties of [(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate?
[(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 644.60 g/mol, XLogP of -2.27, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,10S)-24-(acetyloxymethyl)-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-10-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10722843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).