[(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)

C32H46F6N2O11 — CID 155569576

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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid)
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)[C@@H](N)CCCN)[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.O=C(O)C(F)(F)F
InChIInChI=1S/C28H44N2O7.2C2HF3O2/c1-15-17-12-19(32)22-27(14-36-16(2)31)10-7-9-26(3,4)20(27)13-21(35-5)28(22,23(15)33)24(17)37-25(34)18(30)8-6-11-29;2*3-2(4,5)1(6)7/h17-22,24,32H,1,6-14,29-30H2,2-5H3;2*(H,6,7)/t17-,18-,19-,20+,21+,22-,24+,27-,28+;;/m0../s1
InChIKeyYZKNJXPBAYPUIT-NJGSYGNRSA-N
MW748.71 g/mol
LogP3.15
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)-2,5-diaminopentanoate;bis(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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155569576) has the molecular formula C32H46F6N2O11 and a molecular weight of 748.71 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)-2,5-diaminopentanoate;bis(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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid)
PubChem CID155569576
Molecular FormulaC32H46F6N2O11
Molecular Weight748.71 g/mol
Exact Mass748.30
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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid)
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)[C@@H](N)CCCN)[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.O=C(O)C(F)(F)F
InChIInChI=1S/C28H44N2O7.2C2HF3O2/c1-15-17-12-19(32)22-27(14-36-16(2)31)10-7-9-26(3,4)20(27)13-21(35-5)28(22,23(15)33)24(17)37-25(34)18(30)8-6-11-29;2*3-2(4,5)1(6)7/h17-22,24,32H,1,6-14,29-30H2,2-5H3;2*(H,6,7)/t17-,18-,19-,20+,21+,22-,24+,27-,28+;;/m0../s1
InChIKeyYZKNJXPBAYPUIT-NJGSYGNRSA-N
XLogP3.15
TPSA225.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.71
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid) with MolForge

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

Launch Full Analysis

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)-2,5-diaminopentanoate;bis(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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid) (CID 155569576) 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)-2,5-diaminopentanoate;bis(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)-2,5-diaminopentanoate;bis(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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid) is C=C1C(=O)[C@]23[C@H](OC(=O)[C@@H](N)CCCN)[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.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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YZKNJXPBAYPUIT-NJGSYGNRSA-N. The full InChI is InChI=1S/C28H44N2O7.2C2HF3O2/c1-15-17-12-19(32)22-27(14-36-16(2)31)10-7-9-26(3,4)20(27)13-21(35-5)28(22,23(15)33)24(17)37-25(34)18(30)8-6-11-29;2*3-2(4,5)1(6)7/h17-22,24,32H,1,6-14,29-30H2,2-5H3;2*(H,6,7)/t17-,18-,19-,20+,21+,22-,24+,27-,28+;;/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)-2,5-diaminopentanoate;bis(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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 748.71 g/mol, XLogP of 3.15, 8 rotatable bonds, 5 hydrogen bond donors, and 11 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)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155569576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).