(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one

C30H42O9 — CID 16757056

IUPAC(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-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]3C[C@@]4(C)O[C@H]4[C@@H](O)O3)[C@@H](O)[C@@H](O)C1)O2
InChIInChI=1S/C30H42O9/c1-17-12-18(2)14-22(31)27(33)25-15-24(38-26(32)9-5-7-19-6-4-8-20(13-17)35-19)23(37-25)11-10-21-16-30(3)28(39-30)29(34)36-21/h4-6,9-11,17,19-25,27-29,31,33-34H,2,7-8,12-16H2,1,3H3/b9-5-,11-10+/t17-,19-,20-,21+,22-,23-,24-,25+,27-,28-,29-,30+/m0/s1
InChIKeySSFYAGSZIDLRGS-OWVGOBDCSA-N
MW546.66 g/mol
LogP2.63
Rot. Bonds2

About (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-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-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one (PubChem CID 16757056) has the molecular formula C30H42O9 and a molecular weight of 546.66 g/mol. Its IUPAC name is (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-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-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one
PubChem CID16757056
Molecular FormulaC30H42O9
Molecular Weight546.66 g/mol
Exact Mass546.28
IUPAC Name(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-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]3C[C@@]4(C)O[C@H]4[C@@H](O)O3)[C@@H](O)[C@@H](O)C1)O2
InChIInChI=1S/C30H42O9/c1-17-12-18(2)14-22(31)27(33)25-15-24(38-26(32)9-5-7-19-6-4-8-20(13-17)35-19)23(37-25)11-10-21-16-30(3)28(39-30)29(34)36-21/h4-6,9-11,17,19-25,27-29,31,33-34H,2,7-8,12-16H2,1,3H3/b9-5-,11-10+/t17-,19-,20-,21+,22-,23-,24-,25+,27-,28-,29-,30+/m0/s1
InChIKeySSFYAGSZIDLRGS-OWVGOBDCSA-N
XLogP2.63
TPSA127.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one 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,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-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-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one (CID 16757056) is (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-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-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-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-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-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]3C[C@@]4(C)O[C@H]4[C@@H](O)O3)[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-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one?
The InChIKey is SSFYAGSZIDLRGS-OWVGOBDCSA-N. The full InChI is InChI=1S/C30H42O9/c1-17-12-18(2)14-22(31)27(33)25-15-24(38-26(32)9-5-7-19-6-4-8-20(13-17)35-19)23(37-25)11-10-21-16-30(3)28(39-30)29(34)36-21/h4-6,9-11,17,19-25,27-29,31,33-34H,2,7-8,12-16H2,1,3H3/b9-5-,11-10+/t17-,19-,20-,21+,22-,23-,24-,25+,27-,28-,29-,30+/m0/s1.
What are the key properties of (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-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-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one has a molecular weight of 546.66 g/mol, XLogP of 2.63, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-8-[(E)-2-[(1R,2S,4S,6R)-2-hydroxy-6-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethenyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one is sourced from PubChem (CID 16757056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).