methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate

C38H54O7 — CID 139585175

IUPACmethyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate
SMILESCOC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CCC(C)(C)CC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C38H54O7/c1-27(17-11-19-29(3)21-13-23-31(5)37(43)44-8)15-9-10-16-28(2)18-12-20-30(4)22-14-24-38(6,7)25-32-34(40)36(42)35(41)33(26-39)45-32/h9-23,32-36,39-42H,24-26H2,1-8H3
InChIKeyVVFBOZZJPYSOOO-UHFFFAOYSA-N
MW622.84 g/mol
LogP6.32
Rot. Bonds15

About methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate

methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate (PubChem CID 139585175) has the molecular formula C38H54O7 and a molecular weight of 622.84 g/mol. Its IUPAC name is methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate.

Molecular Properties

Compound Namemethyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate
PubChem CID139585175
Molecular FormulaC38H54O7
Molecular Weight622.84 g/mol
Exact Mass622.39
IUPAC Namemethyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate
SMILESCOC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CCC(C)(C)CC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C38H54O7/c1-27(17-11-19-29(3)21-13-23-31(5)37(43)44-8)15-9-10-16-28(2)18-12-20-30(4)22-14-24-38(6,7)25-32-34(40)36(42)35(41)33(26-39)45-32/h9-23,32-36,39-42H,24-26H2,1-8H3
InChIKeyVVFBOZZJPYSOOO-UHFFFAOYSA-N
XLogP6.32
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.84
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
The IUPAC name of methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate (CID 139585175) is methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate.
What is the SMILES notation for methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
The canonical SMILES for methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate is COC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CCC(C)(C)CC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
The InChIKey is VVFBOZZJPYSOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O7/c1-27(17-11-19-29(3)21-13-23-31(5)37(43)44-8)15-9-10-16-28(2)18-12-20-30(4)22-14-24-38(6,7)25-32-34(40)36(42)35(41)33(26-39)45-32/h9-23,32-36,39-42H,24-26H2,1-8H3.
What are the key properties of methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate?
methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate has a molecular weight of 622.84 g/mol, XLogP of 6.32, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate is sourced from PubChem (CID 139585175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).