CID 162183408

C36H69N3O9 — CID 162183408

IUPAC—
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(CCNC)CC2)/C=C/[C@@H]1C.[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C36H61N3O9.4H2/c1-8-28(41)26(4)33-29(46-33)23-35(5,44)14-9-10-24(2)32-25(3)11-12-30(36(6,45)15-13-27(40)22-31(42)48-32)47-34(43)39-20-18-38(19-21-39)17-16-37-7;;;;/h9-12,14,25-30,32-33,37,40-41,44-45H,8,13,15-23H2,1-7H3;4*1H/b12-11+,14-9+,24-10+;;;;/t25-,26+,27+,28-,29+,30-,32+,33+,35-,36+;;;;/m0..../s1/i;3*1+1D;1+1
InChIKeyZPIOWCMUYJPMAT-AZRJSEPISA-N
MW695.00 g/mol
LogP3.53
Rot. Bonds12

About CID 162183408

CID 162183408 (PubChem CID 162183408) has the molecular formula C36H69N3O9 and a molecular weight of 695.00 g/mol.

Molecular Properties

Compound NameCID 162183408
PubChem CID162183408
Molecular FormulaC36H69N3O9
Molecular Weight695.00 g/mol
Exact Mass694.55
IUPAC Name—
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(CCNC)CC2)/C=C/[C@@H]1C.[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C36H61N3O9.4H2/c1-8-28(41)26(4)33-29(46-33)23-35(5,44)14-9-10-24(2)32-25(3)11-12-30(36(6,45)15-13-27(40)22-31(42)48-32)47-34(43)39-20-18-38(19-21-39)17-16-37-7;;;;/h9-12,14,25-30,32-33,37,40-41,44-45H,8,13,15-23H2,1-7H3;4*1H/b12-11+,14-9+,24-10+;;;;/t25-,26+,27+,28-,29+,30-,32+,33+,35-,36+;;;;/m0..../s1/i;3*1+1D;1+1
InChIKeyZPIOWCMUYJPMAT-AZRJSEPISA-N
XLogP3.53
TPSA164.56 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.00
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze CID 162183408 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 162183408?
The IUPAC name of CID 162183408 (CID 162183408) is not available.
What is the SMILES notation for CID 162183408?
The canonical SMILES for CID 162183408 is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(CCNC)CC2)/C=C/[C@@H]1C.[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 162183408?
The InChIKey is ZPIOWCMUYJPMAT-AZRJSEPISA-N. The full InChI is InChI=1S/C36H61N3O9.4H2/c1-8-28(41)26(4)33-29(46-33)23-35(5,44)14-9-10-24(2)32-25(3)11-12-30(36(6,45)15-13-27(40)22-31(42)48-32)47-34(43)39-20-18-38(19-21-39)17-16-37-7;;;;/h9-12,14,25-30,32-33,37,40-41,44-45H,8,13,15-23H2,1-7H3;4*1H/b12-11+,14-9+,24-10+;;;;/t25-,26+,27+,28-,29+,30-,32+,33+,35-,36+;;;;/m0..../s1/i;3*1+1D;1+1.
What are the key properties of CID 162183408?
CID 162183408 has a molecular weight of 695.00 g/mol, XLogP of 3.53, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162183408 is sourced from PubChem (CID 162183408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).