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

C30H40O8 — CID 16756958

IUPAC(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-16-methyl-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-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)=CC(=O)O3)[C@@H](O)[C@@H](O)C1)O2
InChIInChI=1S/C30H40O8/c1-18-12-19(2)15-24(31)30(34)27-17-26(25(37-27)11-10-23-14-20(3)16-29(33)36-23)38-28(32)9-5-7-21-6-4-8-22(13-18)35-21/h4-6,9-11,16,18,21-27,30-31,34H,2,7-8,12-15,17H2,1,3H3/b9-5-,11-10+/t18-,21-,22-,23+,24-,25-,26-,27+,30-/m0/s1
InChIKeyCVVBJPYJIWDRMQ-FVRSRKCVSA-N
MW528.64 g/mol
LogP3.63
Rot. Bonds2

About (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-16-methyl-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-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-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one (PubChem CID 16756958) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-16-methyl-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-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-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one
PubChem CID16756958
Molecular FormulaC30H40O8
Molecular Weight528.64 g/mol
Exact Mass528.27
IUPAC Name(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-16-methyl-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-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)=CC(=O)O3)[C@@H](O)[C@@H](O)C1)O2
InChIInChI=1S/C30H40O8/c1-18-12-19(2)15-24(31)30(34)27-17-26(25(37-27)11-10-23-14-20(3)16-29(33)36-23)38-28(32)9-5-7-21-6-4-8-22(13-18)35-21/h4-6,9-11,16,18,21-27,30-31,34H,2,7-8,12-15,17H2,1,3H3/b9-5-,11-10+/t18-,21-,22-,23+,24-,25-,26-,27+,30-/m0/s1
InChIKeyCVVBJPYJIWDRMQ-FVRSRKCVSA-N
XLogP3.63
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-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-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-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-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one (CID 16756958) is (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-16-methyl-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-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-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-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-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-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)=CC(=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-16-methyl-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one?
The InChIKey is CVVBJPYJIWDRMQ-FVRSRKCVSA-N. The full InChI is InChI=1S/C30H40O8/c1-18-12-19(2)15-24(31)30(34)27-17-26(25(37-27)11-10-23-14-20(3)16-29(33)36-23)38-28(32)9-5-7-21-6-4-8-22(13-18)35-21/h4-6,9-11,16,18,21-27,30-31,34H,2,7-8,12-15,17H2,1,3H3/b9-5-,11-10+/t18-,21-,22-,23+,24-,25-,26-,27+,30-/m0/s1.
What are the key properties of (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-16-methyl-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-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-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one has a molecular weight of 528.64 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 8 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-14-methylidene-8-[(E)-2-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one is sourced from PubChem (CID 16756958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).