CID 163174835

C43H64N3O7+ — CID 163174835

IUPAC—
SMILESC[C@H](O)CNC[C@H]1C2=C[C+]([C@@H](O)COc3cc(CC[C-]4C=C(CO)C(CCCCCC[C@H](N)CCCO)[OH+]4)ccc3O)N=C2[C@H]2C=C[C@@]13CCC[C@@H]3C2
InChIInChI=1S/C43H63N3O7/c1-28(49)24-45-25-36-35-23-37(46-42(35)30-16-18-43(36)17-6-8-32(43)21-30)39(51)27-52-41-20-29(13-15-38(41)50)12-14-34-22-31(26-48)40(53-34)11-5-3-2-4-9-33(44)10-7-19-47/h13,15-16,18,20,22-23,28,30,32-33,36,39-40,45,47-49,51,53H,2-12,14,17,19,21,24-27,44H2,1H3/p+1/t28-,30-,32+,33-,36-,39-,40?,43+/m0/s1
InChIKeyGVZRFRFZKKDTPS-BPHYVTELSA-O
MW735.00 g/mol
LogP4.74
Rot. Bonds22

About CID 163174835

CID 163174835 (PubChem CID 163174835) has the molecular formula C43H64N3O7+ and a molecular weight of 735.00 g/mol.

Molecular Properties

Compound NameCID 163174835
PubChem CID163174835
Molecular FormulaC43H64N3O7+
Molecular Weight735.00 g/mol
Exact Mass734.47
IUPAC Name—
SMILESC[C@H](O)CNC[C@H]1C2=C[C+]([C@@H](O)COc3cc(CC[C-]4C=C(CO)C(CCCCCC[C@H](N)CCCO)[OH+]4)ccc3O)N=C2[C@H]2C=C[C@@]13CCC[C@@H]3C2
InChIInChI=1S/C43H63N3O7/c1-28(49)24-45-25-36-35-23-37(46-42(35)30-16-18-43(36)17-6-8-32(43)21-30)39(51)27-52-41-20-29(13-15-38(41)50)12-14-34-22-31(26-48)40(53-34)11-5-3-2-4-9-33(44)10-7-19-47/h13,15-16,18,20,22-23,28,30,32-33,36,39-40,45,47-49,51,53H,2-12,14,17,19,21,24-27,44H2,1H3/p+1/t28-,30-,32+,33-,36-,39-,40?,43+/m0/s1
InChIKeyGVZRFRFZKKDTPS-BPHYVTELSA-O
XLogP4.74
TPSA173.59 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.00
LogP ≤ 54.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163174835?
The IUPAC name of CID 163174835 (CID 163174835) is not available.
What is the SMILES notation for CID 163174835?
The canonical SMILES for CID 163174835 is C[C@H](O)CNC[C@H]1C2=C[C+]([C@@H](O)COc3cc(CC[C-]4C=C(CO)C(CCCCCC[C@H](N)CCCO)[OH+]4)ccc3O)N=C2[C@H]2C=C[C@@]13CCC[C@@H]3C2.
What is the InChIKey of CID 163174835?
The InChIKey is GVZRFRFZKKDTPS-BPHYVTELSA-O. The full InChI is InChI=1S/C43H63N3O7/c1-28(49)24-45-25-36-35-23-37(46-42(35)30-16-18-43(36)17-6-8-32(43)21-30)39(51)27-52-41-20-29(13-15-38(41)50)12-14-34-22-31(26-48)40(53-34)11-5-3-2-4-9-33(44)10-7-19-47/h13,15-16,18,20,22-23,28,30,32-33,36,39-40,45,47-49,51,53H,2-12,14,17,19,21,24-27,44H2,1H3/p+1/t28-,30-,32+,33-,36-,39-,40?,43+/m0/s1.
What are the key properties of CID 163174835?
CID 163174835 has a molecular weight of 735.00 g/mol, XLogP of 4.74, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163174835 is sourced from PubChem (CID 163174835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).