[(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid

C33H44F3NO11 — CID 127025180

IUPAC[(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid
SMILESC=C1C[C@@]23[C@H]4[C@H](OC(=O)/C(C)=C/CO)[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]2C1N(C)C[C@]2(C)C[C@H](O)C[C@@]14[C@]2(O)[C@@H](O)[C@@H]3O.O=C(O)C(F)(F)F
InChIInChI=1S/C31H43NO9.C2HF3O2/c1-7-14(2)26(37)40-20-18-16(4)10-29-19(18)23-30(22(29)21(20)41-27(38)15(3)8-9-33)12-17(34)11-28(5,13-32(23)6)31(30,39)25(36)24(29)35;3-2(4,5)1(6)7/h7-8,17-25,33-36,39H,4,9-13H2,1-3,5-6H3;(H,6,7)/b14-7+,15-8+;/t17-,18-,19+,20+,21+,22+,23?,24-,25-,28-,29-,30-,31-;/m0./s1
InChIKeyWTXOIPHTIBZOEF-MFVWEWSVSA-N
MW687.70 g/mol
LogP1.10
Rot. Bonds5

About [(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid

[(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid (PubChem CID 127025180) has the molecular formula C33H44F3NO11 and a molecular weight of 687.70 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid
PubChem CID127025180
Molecular FormulaC33H44F3NO11
Molecular Weight687.70 g/mol
Exact Mass687.29
IUPAC Name[(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid
SMILESC=C1C[C@@]23[C@H]4[C@H](OC(=O)/C(C)=C/CO)[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]2C1N(C)C[C@]2(C)C[C@H](O)C[C@@]14[C@]2(O)[C@@H](O)[C@@H]3O.O=C(O)C(F)(F)F
InChIInChI=1S/C31H43NO9.C2HF3O2/c1-7-14(2)26(37)40-20-18-16(4)10-29-19(18)23-30(22(29)21(20)41-27(38)15(3)8-9-33)12-17(34)11-28(5,13-32(23)6)31(30,39)25(36)24(29)35;3-2(4,5)1(6)7/h7-8,17-25,33-36,39H,4,9-13H2,1-3,5-6H3;(H,6,7)/b14-7+,15-8+;/t17-,18-,19+,20+,21+,22+,23?,24-,25-,28-,29-,30-,31-;/m0./s1
InChIKeyWTXOIPHTIBZOEF-MFVWEWSVSA-N
XLogP1.10
TPSA194.29 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.70
LogP ≤ 51.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2,2,2-trifluoroacetic acid;[(1S,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-3,4,7-trihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate
CID 127028647
[(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate
CID 177421603
[(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate
CID 163106408
[(1R,2R,3S,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-diacetyloxy-13-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
CID 163106197
[(3aR,4R,6R,6aS,7R,9aR,9bR)-6,7-dihydroxy-6-(hydroxymethyl)-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 11429323
[(2Z,4R,8R,9R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 5458733
1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
CID 155830450
(6-ethenyl-6-methyl-3-methylidene-2-oxo-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl) 4-hydroxy-2-methylbut-2-enoate
CID 162857961
[(3aS,4R,6aS,9S,9aR,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate
CID 170924295
[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 163189224
(1S,4R,5R,9S,10S,13S,15R)-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51693890
5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 5477845

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid (CID 127025180) is [(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid is C=C1C[C@@]23[C@H]4[C@H](OC(=O)/C(C)=C/CO)[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]2C1N(C)C[C@]2(C)C[C@H](O)C[C@@]14[C@]2(O)[C@@H](O)[C@@H]3O.O=C(O)C(F)(F)F.
What is the InChIKey of [(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid?
The InChIKey is WTXOIPHTIBZOEF-MFVWEWSVSA-N. The full InChI is InChI=1S/C31H43NO9.C2HF3O2/c1-7-14(2)26(37)40-20-18-16(4)10-29-19(18)23-30(22(29)21(20)41-27(38)15(3)8-9-33)12-17(34)11-28(5,13-32(23)6)31(30,39)25(36)24(29)35;3-2(4,5)1(6)7/h7-8,17-25,33-36,39H,4,9-13H2,1-3,5-6H3;(H,6,7)/b14-7+,15-8+;/t17-,18-,19+,20+,21+,22+,23?,24-,25-,28-,29-,30-,31-;/m0./s1.
What are the key properties of [(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid?
[(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid has a molecular weight of 687.70 g/mol, XLogP of 1.10, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127025180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).