[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid

C35H46F3NO9 — CID 155527072

IUPAC[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)[C@@H](N)CCc4ccccc4)[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC.O=C(O)C(F)(F)F
InChIInChI=1S/C33H45NO7.C2HF3O2/c1-19-22-16-24(36)27-32(18-40-20(2)35)15-9-14-31(3,4)25(32)17-26(39-5)33(27,28(19)37)29(22)41-30(38)23(34)13-12-21-10-7-6-8-11-21;3-2(4,5)1(6)7/h6-8,10-11,22-27,29,36H,1,9,12-18,34H2,2-5H3;(H,6,7)/t22-,23-,24-,25+,26+,27-,29+,32-,33+;/m0./s1
InChIKeyDMACKROMTNJSHE-JNBMPCSISA-N
MW681.75 g/mol
LogP4.41
Rot. Bonds8

About [(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid

[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 155527072) has the molecular formula C35H46F3NO9 and a molecular weight of 681.75 g/mol. Its IUPAC name is [(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid
PubChem CID155527072
Molecular FormulaC35H46F3NO9
Molecular Weight681.75 g/mol
Exact Mass681.31
IUPAC Name[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)[C@@H](N)CCc4ccccc4)[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC.O=C(O)C(F)(F)F
InChIInChI=1S/C33H45NO7.C2HF3O2/c1-19-22-16-24(36)27-32(18-40-20(2)35)15-9-14-31(3,4)25(32)17-26(39-5)33(27,28(19)37)29(22)41-30(38)23(34)13-12-21-10-7-6-8-11-21;3-2(4,5)1(6)7/h6-8,10-11,22-27,29,36H,1,9,12-18,34H2,2-5H3;(H,6,7)/t22-,23-,24-,25+,26+,27-,29+,32-,33+;/m0./s1
InChIKeyDMACKROMTNJSHE-JNBMPCSISA-N
XLogP4.41
TPSA162.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.75
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid)
CID 155569576
[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-aminobutanoate
CID 155513811
[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 3-phenylpropanoate
CID 162643232
[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 5-aminopentanoate
CID 155525144
[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-pyrrolidine-2-carboxylate
CID 155528913
[(1R,2R,4R,9S,10S,11S,13R,16R)-9-(acetyloxymethyl)-2,11-dihydroxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-(trifluoromethyl)benzoate
CID 162664972
[(1R,4R,9S,10S,11S,13S)-11-hydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 12040981
(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14313610
(3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
CID 104983557
(9,19-diacetyloxy-15-hydroxy-12-methyl-6-methylidene-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate
CID 3883069
(4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
CID 104983525
(2-acetyloxy-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
CID 162861991

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid (CID 155527072) is [(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid is C=C1C(=O)[C@]23[C@H](OC(=O)[C@@H](N)CCc4ccccc4)[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC.O=C(O)C(F)(F)F.
What is the InChIKey of [(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is DMACKROMTNJSHE-JNBMPCSISA-N. The full InChI is InChI=1S/C33H45NO7.C2HF3O2/c1-19-22-16-24(36)27-32(18-40-20(2)35)15-9-14-31(3,4)25(32)17-26(39-5)33(27,28(19)37)29(22)41-30(38)23(34)13-12-21-10-7-6-8-11-21;3-2(4,5)1(6)7/h6-8,10-11,22-27,29,36H,1,9,12-18,34H2,2-5H3;(H,6,7)/t22-,23-,24-,25+,26+,27-,29+,32-,33+;/m0./s1.
What are the key properties of [(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid?
[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 681.75 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155527072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).