CID 163178851

C38H53N3O5 — CID 163178851

IUPAC—
SMILESCCCCC1OC(CCc2ccc(O)c(OC[C@H](NC)[C+]3C=C4C(=N3)[C@H]3C=C[C@@]5(CCC[C@@H]5C3)[C@@H]4CNC[C@H](C)O)c2)=C[C-]1CO
InChIInChI=1S/C38H53N3O5/c1-4-5-8-35-27(22-42)18-29(46-35)11-9-25-10-12-34(44)36(16-25)45-23-33(39-3)32-19-30-31(21-40-20-24(2)43)38-14-6-7-28(38)17-26(13-15-38)37(30)41-32/h10,12-13,15-16,18-19,24,26,28,31,33,35,39-40,42-44H,4-9,11,14,17,20-23H2,1-3H3/t24-,26-,28+,31+,33-,35?,38+/m0/s1
InChIKeyYIBQVEHSMUHICB-CXDOVLMUSA-N
MW631.86 g/mol
LogP5.21
Rot. Bonds16

About CID 163178851

CID 163178851 (PubChem CID 163178851) has the molecular formula C38H53N3O5 and a molecular weight of 631.86 g/mol.

Molecular Properties

Compound NameCID 163178851
PubChem CID163178851
Molecular FormulaC38H53N3O5
Molecular Weight631.86 g/mol
Exact Mass631.40
IUPAC Name—
SMILESCCCCC1OC(CCc2ccc(O)c(OC[C@H](NC)[C+]3C=C4C(=N3)[C@H]3C=C[C@@]5(CCC[C@@H]5C3)[C@@H]4CNC[C@H](C)O)c2)=C[C-]1CO
InChIInChI=1S/C38H53N3O5/c1-4-5-8-35-27(22-42)18-29(46-35)11-9-25-10-12-34(44)36(16-25)45-23-33(39-3)32-19-30-31(21-40-20-24(2)43)38-14-6-7-28(38)17-26(13-15-38)37(30)41-32/h10,12-13,15-16,18-19,24,26,28,31,33,35,39-40,42-44H,4-9,11,14,17,20-23H2,1-3H3/t24-,26-,28+,31+,33-,35?,38+/m0/s1
InChIKeyYIBQVEHSMUHICB-CXDOVLMUSA-N
XLogP5.21
TPSA115.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.86
LogP ≤ 55.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163178851?
The IUPAC name of CID 163178851 (CID 163178851) is not available.
What is the SMILES notation for CID 163178851?
The canonical SMILES for CID 163178851 is CCCCC1OC(CCc2ccc(O)c(OC[C@H](NC)[C+]3C=C4C(=N3)[C@H]3C=C[C@@]5(CCC[C@@H]5C3)[C@@H]4CNC[C@H](C)O)c2)=C[C-]1CO.
What is the InChIKey of CID 163178851?
The InChIKey is YIBQVEHSMUHICB-CXDOVLMUSA-N. The full InChI is InChI=1S/C38H53N3O5/c1-4-5-8-35-27(22-42)18-29(46-35)11-9-25-10-12-34(44)36(16-25)45-23-33(39-3)32-19-30-31(21-40-20-24(2)43)38-14-6-7-28(38)17-26(13-15-38)37(30)41-32/h10,12-13,15-16,18-19,24,26,28,31,33,35,39-40,42-44H,4-9,11,14,17,20-23H2,1-3H3/t24-,26-,28+,31+,33-,35?,38+/m0/s1.
What are the key properties of CID 163178851?
CID 163178851 has a molecular weight of 631.86 g/mol, XLogP of 5.21, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163178851 is sourced from PubChem (CID 163178851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).