Keyword(s): Natural Toxins
Molecule Category Free-form

Structure

InChI Key CKQUGBQJZGUNMT-PLADHRKZSA-N
Smiles C[C@@H](C=C(/C)C=C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O)[C@H](Cc1ccccc1)OC
InChI
InChI=1S/C51H70N10O12/c1-28(25-29(2)40(73-7)27-35-17-12-9-13-18-35)20-21-36-30(3)43(63)59-38(49(69)70)22-23-41(62)55-32(5)45(65)56-33(6)46(66)60-39(26-34-15-10-8-11-16-34)48(68)61-42(50(71)72)31(4)44(64)58-37(47(67)57-36)19-14-24-54-51(52)53/h8-13,15-18,20-21,25,29-31,33,36-40,42H,5,14,19,22-24,26-27H2,1-4,6-7H3,(H,55,62)(H,56,65)(H,57,67)(H,58,64)(H,59,63)(H,60,66)(H,61,68)(H,69,70)(H,71,72)(H4,52,53,54)/b21-20+,28-25+/t29-,30-,31-,33+,36-,37-,38+,39-,40-,42+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H70N10O12
Molecular Weight 1014.52
AlogP 6.56
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 15.0
Polar Surface Area 373.86
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 73.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 101659871