(1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione

C19H20O9 — CID 163062596

IUPAC(1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione
SMILESC[C@@]1(O)C(=O)[C@@H]2CC[C@]34O[C@]3([C@H](O)c3cccc(O)c3C4=O)[C@]2(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20O9/c1-16(26)12(22)8-5-6-17-13(23)10-7(3-2-4-9(10)20)11(21)19(17,28-17)18(8,27)15(25)14(16)24/h2-4,8,11,14-15,20-21,24-27H,5-6H2,1H3/t8-,11+,14-,15-,16+,17+,18+,19-/m0/s1
InChIKeyYNVGLAUJWUMOQY-ARUZXNFHSA-N
MW392.36 g/mol
LogP-1.67
Rot. Bonds

About (1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione

(1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione (PubChem CID 163062596) has the molecular formula C19H20O9 and a molecular weight of 392.36 g/mol. Its IUPAC name is (1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione.

Molecular Properties

Compound Name(1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione
PubChem CID163062596
Molecular FormulaC19H20O9
Molecular Weight392.36 g/mol
Exact Mass392.11
IUPAC Name(1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione
SMILESC[C@@]1(O)C(=O)[C@@H]2CC[C@]34O[C@]3([C@H](O)c3cccc(O)c3C4=O)[C@]2(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H20O9/c1-16(26)12(22)8-5-6-17-13(23)10-7(3-2-4-9(10)20)11(21)19(17,28-17)18(8,27)15(25)14(16)24/h2-4,8,11,14-15,20-21,24-27H,5-6H2,1H3/t8-,11+,14-,15-,16+,17+,18+,19-/m0/s1
InChIKeyYNVGLAUJWUMOQY-ARUZXNFHSA-N
XLogP-1.67
TPSA168.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.36
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione?
The IUPAC name of (1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione (CID 163062596) is (1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione.
What is the SMILES notation for (1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione?
The canonical SMILES for (1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione is C[C@@]1(O)C(=O)[C@@H]2CC[C@]34O[C@]3([C@H](O)c3cccc(O)c3C4=O)[C@]2(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione?
The InChIKey is YNVGLAUJWUMOQY-ARUZXNFHSA-N. The full InChI is InChI=1S/C19H20O9/c1-16(26)12(22)8-5-6-17-13(23)10-7(3-2-4-9(10)20)11(21)19(17,28-17)18(8,27)15(25)14(16)24/h2-4,8,11,14-15,20-21,24-27H,5-6H2,1H3/t8-,11+,14-,15-,16+,17+,18+,19-/m0/s1.
What are the key properties of (1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione?
(1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione has a molecular weight of 392.36 g/mol, XLogP of -1.67, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-12(17),13,15-triene-6,11-dione is sourced from PubChem (CID 163062596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).