(1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

C26H38O7 — CID 89241012

IUPAC(1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)OC([C@@H](O)/C=C/COC)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C26H38O7/c1-17-13-18(2)15-22(28)26-24(33-26)16-23(21(27)10-6-12-30-3)32-25(29)11-5-8-19-7-4-9-20(14-17)31-19/h4-7,10-11,17,19-24,26-28H,2,8-9,12-16H2,1,3H3/b10-6+,11-5+/t17-,19-,20-,21-,22-,23?,24-,26-/m0/s1
InChIKeyJSRMLTPGVQJWSV-YBJDWJJCSA-N
MW462.58 g/mol
LogP3.02
Rot. Bonds4

About (1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

(1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 89241012) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is (1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

Compound Name(1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID89241012
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name(1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)OC([C@@H](O)/C=C/COC)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C26H38O7/c1-17-13-18(2)15-22(28)26-24(33-26)16-23(21(27)10-6-12-30-3)32-25(29)11-5-8-19-7-4-9-20(14-17)31-19/h4-7,10-11,17,19-24,26-28H,2,8-9,12-16H2,1,3H3/b10-6+,11-5+/t17-,19-,20-,21-,22-,23?,24-,26-/m0/s1
InChIKeyJSRMLTPGVQJWSV-YBJDWJJCSA-N
XLogP3.02
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The IUPAC name of (1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 89241012) is (1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.
What is the SMILES notation for (1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The canonical SMILES for (1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)OC([C@@H](O)/C=C/COC)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of (1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is JSRMLTPGVQJWSV-YBJDWJJCSA-N. The full InChI is InChI=1S/C26H38O7/c1-17-13-18(2)15-22(28)26-24(33-26)16-23(21(27)10-6-12-30-3)32-25(29)11-5-8-19-7-4-9-20(14-17)31-19/h4-7,10-11,17,19-24,26-28H,2,8-9,12-16H2,1,3H3/b10-6+,11-5+/t17-,19-,20-,21-,22-,23?,24-,26-/m0/s1.
What are the key properties of (1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 462.58 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 89241012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).