NACARTOCIN

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TA88W10B8Z

Structure

InChI Key JPYLEKXLHLKVBI-UHFFFAOYSA-N
Smiles CCC(C)C1NC(=O)C(Cc2ccc(CC)cc2)NC(=O)CCSCCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(N)=O
InChI
InChI=1S/C46H71N11O11S/c1-6-26(5)39-45(67)52-29(14-15-35(47)58)41(63)54-33(23-36(48)59)42(64)53-30(16-19-69-20-17-38(61)51-32(43(65)56-39)22-28-12-10-27(7-2)11-13-28)46(68)57-18-8-9-34(57)44(66)55-31(21-25(3)4)40(62)50-24-37(49)60/h10-13,25-26,29-34,39H,6-9,14-24H2,1-5H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,67)(H,53,64)(H,54,63)(H,55,66)(H,56,65)

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H71N11O11S1
Molecular Weight 985.51
AlogP 7.08
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 18.0
Polar Surface Area 380.68
Heavy Atoms 69.0

Cross References

Resources Reference
CAS NUMBER 77727-10-7
NORMAN SUSDAT
FDA SRS TA88W10B8Z
CONTENTS