CID 140708458

C39H66N3O6 — CID 140708458

IUPAC—
SMILESCC(C)C1(C)CC(Oc2ccc(OC3CC(C)(C)N([O])C(C)(C(C)C)C3)c(OC3CC(C)(C)N([O])C(C)(C(C)C)C3)c2)CC(C)(C)N1[O]
InChIInChI=1S/C39H66N3O6/c1-25(2)37(13)22-29(19-34(7,8)40(37)43)46-28-16-17-32(47-30-20-35(9,10)41(44)38(14,23-30)26(3)4)33(18-28)48-31-21-36(11,12)42(45)39(15,24-31)27(5)6/h16-18,25-27,29-31H,19-24H2,1-15H3
InChIKeyQDVXPXZCJHNBNP-UHFFFAOYSA-N
MW672.97 g/mol
LogP8.83
Rot. Bonds9

About CID 140708458

CID 140708458 (PubChem CID 140708458) has the molecular formula C39H66N3O6 and a molecular weight of 672.97 g/mol.

Molecular Properties

Compound NameCID 140708458
PubChem CID140708458
Molecular FormulaC39H66N3O6
Molecular Weight672.97 g/mol
Exact Mass672.50
IUPAC Name—
SMILESCC(C)C1(C)CC(Oc2ccc(OC3CC(C)(C)N([O])C(C)(C(C)C)C3)c(OC3CC(C)(C)N([O])C(C)(C(C)C)C3)c2)CC(C)(C)N1[O]
InChIInChI=1S/C39H66N3O6/c1-25(2)37(13)22-29(19-34(7,8)40(37)43)46-28-16-17-32(47-30-20-35(9,10)41(44)38(14,23-30)26(3)4)33(18-28)48-31-21-36(11,12)42(45)39(15,24-31)27(5)6/h16-18,25-27,29-31H,19-24H2,1-15H3
InChIKeyQDVXPXZCJHNBNP-UHFFFAOYSA-N
XLogP8.83
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.97
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 140708458?
The IUPAC name of CID 140708458 (CID 140708458) is not available.
What is the SMILES notation for CID 140708458?
The canonical SMILES for CID 140708458 is CC(C)C1(C)CC(Oc2ccc(OC3CC(C)(C)N([O])C(C)(C(C)C)C3)c(OC3CC(C)(C)N([O])C(C)(C(C)C)C3)c2)CC(C)(C)N1[O].
What is the InChIKey of CID 140708458?
The InChIKey is QDVXPXZCJHNBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N3O6/c1-25(2)37(13)22-29(19-34(7,8)40(37)43)46-28-16-17-32(47-30-20-35(9,10)41(44)38(14,23-30)26(3)4)33(18-28)48-31-21-36(11,12)42(45)39(15,24-31)27(5)6/h16-18,25-27,29-31H,19-24H2,1-15H3.
What are the key properties of CID 140708458?
CID 140708458 has a molecular weight of 672.97 g/mol, XLogP of 8.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140708458 is sourced from PubChem (CID 140708458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).