(1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione

C30H43NO5 — CID 118737284

IUPAC(1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione
SMILESCC1=C(c2ccc(C)cn2)C[C@@H]2/C=C(/C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H]12
InChIInChI=1S/C30H43NO5/c1-17-9-8-10-19(3)27(34)21(5)29(35)30(6,7)25(32)15-26(33)36-28-20(4)23(14-22(28)13-17)24-12-11-18(2)16-31-24/h11-13,16,19,21-22,25,27-28,32,34H,8-10,14-15H2,1-7H3/b17-13-/t19-,21+,22-,25-,27-,28+/m0/s1
InChIKeyQTDDRBIYTSHDFR-ZXBRCGQDSA-N
MW497.68 g/mol
LogP5.20
Rot. Bonds1

About (1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione

(1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione (PubChem CID 118737284) has the molecular formula C30H43NO5 and a molecular weight of 497.68 g/mol. Its IUPAC name is (1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione.

Molecular Properties

Compound Name(1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione
PubChem CID118737284
Molecular FormulaC30H43NO5
Molecular Weight497.68 g/mol
Exact Mass497.31
IUPAC Name(1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione
SMILESCC1=C(c2ccc(C)cn2)C[C@@H]2/C=C(/C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H]12
InChIInChI=1S/C30H43NO5/c1-17-9-8-10-19(3)27(34)21(5)29(35)30(6,7)25(32)15-26(33)36-28-20(4)23(14-22(28)13-17)24-12-11-18(2)16-31-24/h11-13,16,19,21-22,25,27-28,32,34H,8-10,14-15H2,1-7H3/b17-13-/t19-,21+,22-,25-,27-,28+/m0/s1
InChIKeyQTDDRBIYTSHDFR-ZXBRCGQDSA-N
XLogP5.20
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione?
The IUPAC name of (1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione (CID 118737284) is (1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione.
What is the SMILES notation for (1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione?
The canonical SMILES for (1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione is CC1=C(c2ccc(C)cn2)C[C@@H]2/C=C(/C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H]12.
What is the InChIKey of (1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione?
The InChIKey is QTDDRBIYTSHDFR-ZXBRCGQDSA-N. The full InChI is InChI=1S/C30H43NO5/c1-17-9-8-10-19(3)27(34)21(5)29(35)30(6,7)25(32)15-26(33)36-28-20(4)23(14-22(28)13-17)24-12-11-18(2)16-31-24/h11-13,16,19,21-22,25,27-28,32,34H,8-10,14-15H2,1-7H3/b17-13-/t19-,21+,22-,25-,27-,28+/m0/s1.
What are the key properties of (1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione?
(1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione has a molecular weight of 497.68 g/mol, XLogP of 5.20, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9S,10S,14Z,16R)-5,9-dihydroxy-6,6,8,10,14,19-hexamethyl-18-(5-methyl-2-pyridinyl)-2-oxabicyclo[14.3.0]nonadeca-14,18-diene-3,7-dione is sourced from PubChem (CID 118737284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).