CID 70871698

C46H50Cl2N4O6 — CID 70871698

IUPAC—
SMILESCC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)NC1CCC(O)CC1)[C@H](c1cc(Cl)cc(NC(=O)O)c1)C21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C46H50Cl2N4O6/c1-44(2)19-21-45(22-20-44)46(35-18-13-30(47)26-36(35)51-42(46)56)37(29-23-31(48)25-33(24-29)50-43(57)58)39(41(55)49-32-14-16-34(53)17-15-32)52(45)38(27-9-5-3-6-10-27)40(54)28-11-7-4-8-12-28/h3-13,18,23-26,32,34,37-40,50,53-54H,14-17,19-22H2,1-2H3,(H,49,55)(H,51,56)(H,57,58)/t32?,34?,37-,38+,39+,40-,46?/m0/s1
InChIKeyFGYSUXGHXJDKGS-JHRDIRKKSA-N
MW825.83 g/mol
LogP8.97
Rot. Bonds8

About CID 70871698

CID 70871698 (PubChem CID 70871698) has the molecular formula C46H50Cl2N4O6 and a molecular weight of 825.83 g/mol.

Molecular Properties

Compound NameCID 70871698
PubChem CID70871698
Molecular FormulaC46H50Cl2N4O6
Molecular Weight825.83 g/mol
Exact Mass824.31
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)NC1CCC(O)CC1)[C@H](c1cc(Cl)cc(NC(=O)O)c1)C21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C46H50Cl2N4O6/c1-44(2)19-21-45(22-20-44)46(35-18-13-30(47)26-36(35)51-42(46)56)37(29-23-31(48)25-33(24-29)50-43(57)58)39(41(55)49-32-14-16-34(53)17-15-32)52(45)38(27-9-5-3-6-10-27)40(54)28-11-7-4-8-12-28/h3-13,18,23-26,32,34,37-40,50,53-54H,14-17,19-22H2,1-2H3,(H,49,55)(H,51,56)(H,57,58)/t32?,34?,37-,38+,39+,40-,46?/m0/s1
InChIKeyFGYSUXGHXJDKGS-JHRDIRKKSA-N
XLogP8.97
TPSA151.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.83
LogP ≤ 58.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 70871698?
The IUPAC name of CID 70871698 (CID 70871698) is not available.
What is the SMILES notation for CID 70871698?
The canonical SMILES for CID 70871698 is CC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)NC1CCC(O)CC1)[C@H](c1cc(Cl)cc(NC(=O)O)c1)C21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 70871698?
The InChIKey is FGYSUXGHXJDKGS-JHRDIRKKSA-N. The full InChI is InChI=1S/C46H50Cl2N4O6/c1-44(2)19-21-45(22-20-44)46(35-18-13-30(47)26-36(35)51-42(46)56)37(29-23-31(48)25-33(24-29)50-43(57)58)39(41(55)49-32-14-16-34(53)17-15-32)52(45)38(27-9-5-3-6-10-27)40(54)28-11-7-4-8-12-28/h3-13,18,23-26,32,34,37-40,50,53-54H,14-17,19-22H2,1-2H3,(H,49,55)(H,51,56)(H,57,58)/t32?,34?,37-,38+,39+,40-,46?/m0/s1.
What are the key properties of CID 70871698?
CID 70871698 has a molecular weight of 825.83 g/mol, XLogP of 8.97, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70871698 is sourced from PubChem (CID 70871698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).