methyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate

C37H64O9 — CID 67857918

IUPACmethyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate
SMILESC=CCC(C=C(C)CC(C)CC(OC)C(O)C(CC(C)C(=O)OC)OC)C(=O)CCC(C)C(O)C(C)=CC1CCC(O)C(OC)C1
InChIInChI=1S/C37H64O9/c1-11-12-29(30(38)15-13-25(4)35(40)26(5)20-28-14-16-31(39)32(22-28)43-7)18-23(2)17-24(3)19-33(44-8)36(41)34(45-9)21-27(6)37(42)46-10/h11,18,20,24-25,27-29,31-36,39-41H,1,12-17,19,21-22H2,2-10H3
InChIKeyURYFBKDRAWLZDE-UHFFFAOYSA-N
MW652.91 g/mol
LogP5.60
Rot. Bonds22

About methyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate

methyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate (PubChem CID 67857918) has the molecular formula C37H64O9 and a molecular weight of 652.91 g/mol. Its IUPAC name is methyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate.

Molecular Properties

Compound Namemethyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate
PubChem CID67857918
Molecular FormulaC37H64O9
Molecular Weight652.91 g/mol
Exact Mass652.46
IUPAC Namemethyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate
SMILESC=CCC(C=C(C)CC(C)CC(OC)C(O)C(CC(C)C(=O)OC)OC)C(=O)CCC(C)C(O)C(C)=CC1CCC(O)C(OC)C1
InChIInChI=1S/C37H64O9/c1-11-12-29(30(38)15-13-25(4)35(40)26(5)20-28-14-16-31(39)32(22-28)43-7)18-23(2)17-24(3)19-33(44-8)36(41)34(45-9)21-27(6)37(42)46-10/h11,18,20,24-25,27-29,31-36,39-41H,1,12-17,19,21-22H2,2-10H3
InChIKeyURYFBKDRAWLZDE-UHFFFAOYSA-N
XLogP5.60
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.91
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate?
The IUPAC name of methyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate (CID 67857918) is methyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate.
What is the SMILES notation for methyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate?
The canonical SMILES for methyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate is C=CCC(C=C(C)CC(C)CC(OC)C(O)C(CC(C)C(=O)OC)OC)C(=O)CCC(C)C(O)C(C)=CC1CCC(O)C(OC)C1.
What is the InChIKey of methyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate?
The InChIKey is URYFBKDRAWLZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64O9/c1-11-12-29(30(38)15-13-25(4)35(40)26(5)20-28-14-16-31(39)32(22-28)43-7)18-23(2)17-24(3)19-33(44-8)36(41)34(45-9)21-27(6)37(42)46-10/h11,18,20,24-25,27-29,31-36,39-41H,1,12-17,19,21-22H2,2-10H3.
What are the key properties of methyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate?
methyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate has a molecular weight of 652.91 g/mol, XLogP of 5.60, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,17-dihydroxy-19-(4-hydroxy-3-methoxycyclohexyl)-4,6-dimethoxy-2,8,10,16,18-pentamethyl-13-oxo-12-prop-2-enylnonadeca-10,18-dienoate is sourced from PubChem (CID 67857918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).