[2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate

C29H54O11 — CID 72977278

IUPAC[2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(O)C(O)C1OC1OCC(O)C(O)C1O
InChIInChI=1S/C29H54O11/c1-18(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20(31)39-27-24(35)22(33)23(34)25(36)28(27)40-29-26(37)21(32)19(30)17-38-29/h18-19,21-30,32-37H,3-17H2,1-2H3
InChIKeyINZOKVKQDRGDDQ-UHFFFAOYSA-N
MW578.74 g/mol
LogP1.30
Rot. Bonds18

About [2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate

[2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate (PubChem CID 72977278) has the molecular formula C29H54O11 and a molecular weight of 578.74 g/mol. Its IUPAC name is [2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate
PubChem CID72977278
Molecular FormulaC29H54O11
Molecular Weight578.74 g/mol
Exact Mass578.37
IUPAC Name[2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(O)C(O)C1OC1OCC(O)C(O)C1O
InChIInChI=1S/C29H54O11/c1-18(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20(31)39-27-24(35)22(33)23(34)25(36)28(27)40-29-26(37)21(32)19(30)17-38-29/h18-19,21-30,32-37H,3-17H2,1-2H3
InChIKeyINZOKVKQDRGDDQ-UHFFFAOYSA-N
XLogP1.30
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 51.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate?
The IUPAC name of [2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate (CID 72977278) is [2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate.
What is the SMILES notation for [2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate?
The canonical SMILES for [2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(O)C(O)C1OC1OCC(O)C(O)C1O.
What is the InChIKey of [2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate?
The InChIKey is INZOKVKQDRGDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O11/c1-18(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20(31)39-27-24(35)22(33)23(34)25(36)28(27)40-29-26(37)21(32)19(30)17-38-29/h18-19,21-30,32-37H,3-17H2,1-2H3.
What are the key properties of [2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate?
[2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate has a molecular weight of 578.74 g/mol, XLogP of 1.30, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate is sourced from PubChem (CID 72977278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).