(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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

C30H42O7 — CID 25112296

IUPAC(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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@H]3/C=C/[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)C1)O2
InChIInChI=1S/C30H42O7/c1-19-12-13-34-23(15-19)10-11-26-27-18-28(36-26)30(33)25(31)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(32)37-27/h4-6,9-12,20,22-28,30-31,33H,3,7-8,13-18H2,1-2H3/b9-5-,11-10+/t20-,22-,23+,24-,25-,26-,27-,28+,30-/m0/s1
InChIKeyJNPMYSILHRFUPH-MVNLOBLJSA-N
MW514.66 g/mol
LogP4.11
Rot. Bonds2

About (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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 25112296) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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 CID25112296
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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@H]3/C=C/[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)C1)O2
InChIInChI=1S/C30H42O7/c1-19-12-13-34-23(15-19)10-11-26-27-18-28(36-26)30(33)25(31)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(32)37-27/h4-6,9-12,20,22-28,30-31,33H,3,7-8,13-18H2,1-2H3/b9-5-,11-10+/t20-,22-,23+,24-,25-,26-,27-,28+,30-/m0/s1
InChIKeyJNPMYSILHRFUPH-MVNLOBLJSA-N
XLogP4.11
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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 25112296) is (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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@H]3/C=C/[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)C1)O2.
What is the InChIKey of (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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 JNPMYSILHRFUPH-MVNLOBLJSA-N. The full InChI is InChI=1S/C30H42O7/c1-19-12-13-34-23(15-19)10-11-26-27-18-28(36-26)30(33)25(31)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(32)37-27/h4-6,9-12,20,22-28,30-31,33H,3,7-8,13-18H2,1-2H3/b9-5-,11-10+/t20-,22-,23+,24-,25-,26-,27-,28+,30-/m0/s1.
What are the key properties of (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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 514.66 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-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 25112296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).