methyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate

C33H52O13 — CID 118311561

IUPACmethyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate
SMILESCOC(=O)/C=C1\CCC[C@H](CO)OC(=O)C[C@H](O)C[C@@H]2CCC[C@H](C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@](O)(OC)[C@H]1OC(C)=O)O3)O2
InChIInChI=1S/C33H52O13/c1-21(35)43-31-22(16-28(37)40-4)8-6-11-27(20-34)45-29(38)18-23(36)17-24-9-7-10-25(44-24)19-26-13-15-42-30(46-26)12-14-32(2,3)33(31,39)41-5/h12,14,16,23-27,30-31,34,36,39H,6-11,13,15,17-20H2,1-5H3/b14-12+,22-16+/t23-,24+,25-,26+,27-,30+,31+,33-/m1/s1
InChIKeyIRKPEHWWAZWWLV-YUNFRXOZSA-N
MW656.77 g/mol
LogP2.62
Rot. Bonds4

About methyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate

methyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate (PubChem CID 118311561) has the molecular formula C33H52O13 and a molecular weight of 656.77 g/mol. Its IUPAC name is methyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate
PubChem CID118311561
Molecular FormulaC33H52O13
Molecular Weight656.77 g/mol
Exact Mass656.34
IUPAC Namemethyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate
SMILESCOC(=O)/C=C1\CCC[C@H](CO)OC(=O)C[C@H](O)C[C@@H]2CCC[C@H](C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@](O)(OC)[C@H]1OC(C)=O)O3)O2
InChIInChI=1S/C33H52O13/c1-21(35)43-31-22(16-28(37)40-4)8-6-11-27(20-34)45-29(38)18-23(36)17-24-9-7-10-25(44-24)19-26-13-15-42-30(46-26)12-14-32(2,3)33(31,39)41-5/h12,14,16,23-27,30-31,34,36,39H,6-11,13,15,17-20H2,1-5H3/b14-12+,22-16+/t23-,24+,25-,26+,27-,30+,31+,33-/m1/s1
InChIKeyIRKPEHWWAZWWLV-YUNFRXOZSA-N
XLogP2.62
TPSA176.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate (CID 118311561) is methyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate is COC(=O)/C=C1\CCC[C@H](CO)OC(=O)C[C@H](O)C[C@@H]2CCC[C@H](C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@](O)(OC)[C@H]1OC(C)=O)O3)O2.
What is the InChIKey of methyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate?
The InChIKey is IRKPEHWWAZWWLV-YUNFRXOZSA-N. The full InChI is InChI=1S/C33H52O13/c1-21(35)43-31-22(16-28(37)40-4)8-6-11-27(20-34)45-29(38)18-23(36)17-24-9-7-10-25(44-24)19-26-13-15-42-30(46-26)12-14-32(2,3)33(31,39)41-5/h12,14,16,23-27,30-31,34,36,39H,6-11,13,15,17-20H2,1-5H3/b14-12+,22-16+/t23-,24+,25-,26+,27-,30+,31+,33-/m1/s1.
What are the key properties of methyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate?
methyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate has a molecular weight of 656.77 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate is sourced from PubChem (CID 118311561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).