CID 177447017

C36H60N3O6 — CID 177447017

IUPAC—
SMILESCC1(C)CC(OCc2cc(COC3CC(C)(C)N([O])C(C)(C)C3)cc(COC3CC(C)(C)N([O])C(C)(C)C3)c2)CC(C)(C)N1[O]
InChIInChI=1S/C36H60N3O6/c1-31(2)16-28(17-32(3,4)37(31)40)43-22-25-13-26(23-44-29-18-33(5,6)38(41)34(7,8)19-29)15-27(14-25)24-45-30-20-35(9,10)39(42)36(11,12)21-30/h13-15,28-30H,16-24H2,1-12H3
InChIKeyJARKBOHNLJXGPJ-UHFFFAOYSA-N
MW630.89 g/mol
LogP7.34
Rot. Bonds9

About CID 177447017

CID 177447017 (PubChem CID 177447017) has the molecular formula C36H60N3O6 and a molecular weight of 630.89 g/mol.

Molecular Properties

Compound NameCID 177447017
PubChem CID177447017
Molecular FormulaC36H60N3O6
Molecular Weight630.89 g/mol
Exact Mass630.45
IUPAC Name—
SMILESCC1(C)CC(OCc2cc(COC3CC(C)(C)N([O])C(C)(C)C3)cc(COC3CC(C)(C)N([O])C(C)(C)C3)c2)CC(C)(C)N1[O]
InChIInChI=1S/C36H60N3O6/c1-31(2)16-28(17-32(3,4)37(31)40)43-22-25-13-26(23-44-29-18-33(5,6)38(41)34(7,8)19-29)15-27(14-25)24-45-30-20-35(9,10)39(42)36(11,12)21-30/h13-15,28-30H,16-24H2,1-12H3
InChIKeyJARKBOHNLJXGPJ-UHFFFAOYSA-N
XLogP7.34
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.89
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 177447017?
The IUPAC name of CID 177447017 (CID 177447017) is not available.
What is the SMILES notation for CID 177447017?
The canonical SMILES for CID 177447017 is CC1(C)CC(OCc2cc(COC3CC(C)(C)N([O])C(C)(C)C3)cc(COC3CC(C)(C)N([O])C(C)(C)C3)c2)CC(C)(C)N1[O].
What is the InChIKey of CID 177447017?
The InChIKey is JARKBOHNLJXGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N3O6/c1-31(2)16-28(17-32(3,4)37(31)40)43-22-25-13-26(23-44-29-18-33(5,6)38(41)34(7,8)19-29)15-27(14-25)24-45-30-20-35(9,10)39(42)36(11,12)21-30/h13-15,28-30H,16-24H2,1-12H3.
What are the key properties of CID 177447017?
CID 177447017 has a molecular weight of 630.89 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177447017 is sourced from PubChem (CID 177447017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).