(1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one

C31H44O8 — CID 56649407

IUPAC(1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@@]3(/C=C/[C@@H]3CC(C)=CCO3)OC)[C@@H](O)[C@@H](O)C1)O2
InChIInChI=1S/C31H44O8/c1-20-12-14-36-24(16-20)11-13-31(35-4)28-19-27(39-31)30(34)26(32)18-22(3)15-21(2)17-25-9-5-7-23(37-25)8-6-10-29(33)38-28/h5-7,10-13,21,23-28,30,32,34H,3,8-9,14-19H2,1-2,4H3/b10-6-,13-11+/t21-,23-,24+,25-,26-,27+,28-,30-,31+/m0/s1
InChIKeySZVPVYZZKFBESC-ROKXZQSJSA-N
MW544.69 g/mol
LogP4.08
Rot. Bonds3

About (1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one

(1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one (PubChem CID 56649407) has the molecular formula C31H44O8 and a molecular weight of 544.69 g/mol. Its IUPAC name is (1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one.

Molecular Properties

Compound Name(1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one
PubChem CID56649407
Molecular FormulaC31H44O8
Molecular Weight544.69 g/mol
Exact Mass544.30
IUPAC Name(1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@@]3(/C=C/[C@@H]3CC(C)=CCO3)OC)[C@@H](O)[C@@H](O)C1)O2
InChIInChI=1S/C31H44O8/c1-20-12-14-36-24(16-20)11-13-31(35-4)28-19-27(39-31)30(34)26(32)18-22(3)15-21(2)17-25-9-5-7-23(37-25)8-6-10-29(33)38-28/h5-7,10-13,21,23-28,30,32,34H,3,8-9,14-19H2,1-2,4H3/b10-6-,13-11+/t21-,23-,24+,25-,26-,27+,28-,30-,31+/m0/s1
InChIKeySZVPVYZZKFBESC-ROKXZQSJSA-N
XLogP4.08
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one?
The IUPAC name of (1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one (CID 56649407) is (1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one.
What is the SMILES notation for (1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one?
The canonical SMILES for (1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@@]3(/C=C/[C@@H]3CC(C)=CCO3)OC)[C@@H](O)[C@@H](O)C1)O2.
What is the InChIKey of (1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one?
The InChIKey is SZVPVYZZKFBESC-ROKXZQSJSA-N. The full InChI is InChI=1S/C31H44O8/c1-20-12-14-36-24(16-20)11-13-31(35-4)28-19-27(39-31)30(34)26(32)18-22(3)15-21(2)17-25-9-5-7-23(37-25)8-6-10-29(33)38-28/h5-7,10-13,21,23-28,30,32,34H,3,8-9,14-19H2,1-2,4H3/b10-6-,13-11+/t21-,23-,24+,25-,26-,27+,28-,30-,31+/m0/s1.
What are the key properties of (1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one?
(1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one has a molecular weight of 544.69 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,8R,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-methoxy-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one is sourced from PubChem (CID 56649407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).