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

C33H44F3NO9 — CID 127028647

IUPAC2,2,2-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
SMILESC=C1C[C@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46C([C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36)N(C)C5.O=C(O)C(F)(F)F
InChIInChI=1S/C31H43NO7.C2HF3O2/c1-8-15(3)26(35)38-22-20-17(5)10-29-13-19(34)31(37)28(6)11-18(33)12-30(31,25(21(20)29)32(7)14-28)24(29)23(22)39-27(36)16(4)9-2;3-2(4,5)1(6)7/h8-9,18-25,33-34,37H,5,10-14H2,1-4,6-7H3;(H,6,7)/b15-8+,16-9+;/t18-,19-,20-,21+,22+,23+,24+,25?,28-,29-,30-,31-;/m0./s1
InChIKeyKKUXIVRSPGRACG-XFJBQFGFSA-N
MW655.71 g/mol
LogP3.15
Rot. Bonds4

About 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

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 (PubChem CID 127028647) has the molecular formula C33H44F3NO9 and a molecular weight of 655.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,2-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
PubChem CID127028647
Molecular FormulaC33H44F3NO9
Molecular Weight655.71 g/mol
Exact Mass655.30
IUPAC Name2,2,2-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
SMILESC=C1C[C@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46C([C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36)N(C)C5.O=C(O)C(F)(F)F
InChIInChI=1S/C31H43NO7.C2HF3O2/c1-8-15(3)26(35)38-22-20-17(5)10-29-13-19(34)31(37)28(6)11-18(33)12-30(31,25(21(20)29)32(7)14-28)24(29)23(22)39-27(36)16(4)9-2;3-2(4,5)1(6)7/h8-9,18-25,33-34,37H,5,10-14H2,1-4,6-7H3;(H,6,7)/b15-8+,16-9+;/t18-,19-,20-,21+,22+,23+,24+,25?,28-,29-,30-,31-;/m0./s1
InChIKeyKKUXIVRSPGRACG-XFJBQFGFSA-N
XLogP3.15
TPSA153.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.71
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
[(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
(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
(1R,4R,5R,9S,10R,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 124871290
[(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 100984364
[(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
[(1R,2Z,4S,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163099940
(8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
CID 162860501
[2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate
CID 163106360
5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol
CID 163104528

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C[C@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46C([C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36)N(C)C5.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KKUXIVRSPGRACG-XFJBQFGFSA-N. The full InChI is InChI=1S/C31H43NO7.C2HF3O2/c1-8-15(3)26(35)38-22-20-17(5)10-29-13-19(34)31(37)28(6)11-18(33)12-30(31,25(21(20)29)32(7)14-28)24(29)23(22)39-27(36)16(4)9-2;3-2(4,5)1(6)7/h8-9,18-25,33-34,37H,5,10-14H2,1-4,6-7H3;(H,6,7)/b15-8+,16-9+;/t18-,19-,20-,21+,22+,23+,24+,25?,28-,29-,30-,31-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 655.71 g/mol, XLogP of 3.15, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127028647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).