CID 163127905

C57H71N4O7+ — CID 163127905

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)C[C@H]5C=Cc6c(ccc7cc8c(cc67)=CCN=8)[C@@H]5O)[OH+]4)ccc3O)N=C2[C@H]2C=C[C@@]13CCC[C@@H]3C2
InChIInChI=1S/C57H70N4O7/c1-34(63)30-59-31-48-47-29-50(61-55(47)38-18-21-57(48)20-6-7-41(57)24-38)52(65)33-67-54-23-35(11-17-51(54)64)10-14-43-26-40(32-62)53(68-43)9-5-3-2-4-8-42(58)25-39-13-15-44-45(56(39)66)16-12-36-28-49-37(19-22-60-49)27-46(36)44/h11-13,15-19,21,23,26-29,34,38-39,41-42,48,52-53,56,59,62-63,65-66,68H,2-10,14,20,22,24-25,30-33,58H2,1H3/p+1/t34-,38-,39+,41+,42-,48-,52-,53?,56+,57+/m0/s1
InChIKeySSFXXZYGKSSMOX-XQMDDUAISA-O
MW924.22 g/mol
LogP6.30
Rot. Bonds21

About CID 163127905

CID 163127905 (PubChem CID 163127905) has the molecular formula C57H71N4O7+ and a molecular weight of 924.22 g/mol.

Molecular Properties

Compound NameCID 163127905
PubChem CID163127905
Molecular FormulaC57H71N4O7+
Molecular Weight924.22 g/mol
Exact Mass923.53
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)C[C@H]5C=Cc6c(ccc7cc8c(cc67)=CCN=8)[C@@H]5O)[OH+]4)ccc3O)N=C2[C@H]2C=C[C@@]13CCC[C@@H]3C2
InChIInChI=1S/C57H70N4O7/c1-34(63)30-59-31-48-47-29-50(61-55(47)38-18-21-57(48)20-6-7-41(57)24-38)52(65)33-67-54-23-35(11-17-51(54)64)10-14-43-26-40(32-62)53(68-43)9-5-3-2-4-8-42(58)25-39-13-15-44-45(56(39)66)16-12-36-28-49-37(19-22-60-49)27-46(36)44/h11-13,15-19,21,23,26-29,34,38-39,41-42,48,52-53,56,59,62-63,65-66,68H,2-10,14,20,22,24-25,30-33,58H2,1H3/p+1/t34-,38-,39+,41+,42-,48-,52-,53?,56+,57+/m0/s1
InChIKeySSFXXZYGKSSMOX-XQMDDUAISA-O
XLogP6.30
TPSA185.95 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.22
LogP ≤ 56.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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 163127905?
The IUPAC name of CID 163127905 (CID 163127905) is not available.
What is the SMILES notation for CID 163127905?
The canonical SMILES for CID 163127905 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)C[C@H]5C=Cc6c(ccc7cc8c(cc67)=CCN=8)[C@@H]5O)[OH+]4)ccc3O)N=C2[C@H]2C=C[C@@]13CCC[C@@H]3C2.
What is the InChIKey of CID 163127905?
The InChIKey is SSFXXZYGKSSMOX-XQMDDUAISA-O. The full InChI is InChI=1S/C57H70N4O7/c1-34(63)30-59-31-48-47-29-50(61-55(47)38-18-21-57(48)20-6-7-41(57)24-38)52(65)33-67-54-23-35(11-17-51(54)64)10-14-43-26-40(32-62)53(68-43)9-5-3-2-4-8-42(58)25-39-13-15-44-45(56(39)66)16-12-36-28-49-37(19-22-60-49)27-46(36)44/h11-13,15-19,21,23,26-29,34,38-39,41-42,48,52-53,56,59,62-63,65-66,68H,2-10,14,20,22,24-25,30-33,58H2,1H3/p+1/t34-,38-,39+,41+,42-,48-,52-,53?,56+,57+/m0/s1.
What are the key properties of CID 163127905?
CID 163127905 has a molecular weight of 924.22 g/mol, XLogP of 6.30, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163127905 is sourced from PubChem (CID 163127905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).