CID 59941654

C45H67O14 — CID 59941654

IUPAC—
SMILESCOC1CC(OC2C(C)OC(OC3/C(C)=C/CC4CC(CC5(C[CH]C(C)C(C)O5)O4)OC(=O)C4C=C(C)C(O)C5OC/C(=C\C=C\C3C)C45O)CC2OC)OC(C)C1O
InChIInChI=1S/C45H67O14/c1-23-15-16-44(58-27(23)5)21-32-18-31(59-44)14-13-25(3)40(24(2)11-10-12-30-22-52-42-38(46)26(4)17-33(43(48)55-32)45(30,42)49)56-37-20-35(51-9)41(29(7)54-37)57-36-19-34(50-8)39(47)28(6)53-36/h10-13,15,17,23-24,27-29,31-42,46-47,49H,14,16,18-22H2,1-9H3/b11-10+,25-13+,30-12+
InChIKeyPHAASOHYXHAIEW-AHNATSIKSA-N
MW832.02 g/mol
LogP4.39
Rot. Bonds6

About CID 59941654

CID 59941654 (PubChem CID 59941654) has the molecular formula C45H67O14 and a molecular weight of 832.02 g/mol.

Molecular Properties

Compound NameCID 59941654
PubChem CID59941654
Molecular FormulaC45H67O14
Molecular Weight832.02 g/mol
Exact Mass831.45
IUPAC Name—
SMILESCOC1CC(OC2C(C)OC(OC3/C(C)=C/CC4CC(CC5(C[CH]C(C)C(C)O5)O4)OC(=O)C4C=C(C)C(O)C5OC/C(=C\C=C\C3C)C45O)CC2OC)OC(C)C1O
InChIInChI=1S/C45H67O14/c1-23-15-16-44(58-27(23)5)21-32-18-31(59-44)14-13-25(3)40(24(2)11-10-12-30-22-52-42-38(46)26(4)17-33(43(48)55-32)45(30,42)49)56-37-20-35(51-9)41(29(7)54-37)57-36-19-34(50-8)39(47)28(6)53-36/h10-13,15,17,23-24,27-29,31-42,46-47,49H,14,16,18-22H2,1-9H3/b11-10+,25-13+,30-12+
InChIKeyPHAASOHYXHAIEW-AHNATSIKSA-N
XLogP4.39
TPSA170.06 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.02
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59941654?
The IUPAC name of CID 59941654 (CID 59941654) is not available.
What is the SMILES notation for CID 59941654?
The canonical SMILES for CID 59941654 is COC1CC(OC2C(C)OC(OC3/C(C)=C/CC4CC(CC5(C[CH]C(C)C(C)O5)O4)OC(=O)C4C=C(C)C(O)C5OC/C(=C\C=C\C3C)C45O)CC2OC)OC(C)C1O.
What is the InChIKey of CID 59941654?
The InChIKey is PHAASOHYXHAIEW-AHNATSIKSA-N. The full InChI is InChI=1S/C45H67O14/c1-23-15-16-44(58-27(23)5)21-32-18-31(59-44)14-13-25(3)40(24(2)11-10-12-30-22-52-42-38(46)26(4)17-33(43(48)55-32)45(30,42)49)56-37-20-35(51-9)41(29(7)54-37)57-36-19-34(50-8)39(47)28(6)53-36/h10-13,15,17,23-24,27-29,31-42,46-47,49H,14,16,18-22H2,1-9H3/b11-10+,25-13+,30-12+.
What are the key properties of CID 59941654?
CID 59941654 has a molecular weight of 832.02 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59941654 is sourced from PubChem (CID 59941654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).