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

Structure

InChI Key XVXFRYMCSIZPFI-CMNXQPOWSA-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](NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)CC(C)C)C(=O)O)[C@H](Cc1ccccc1)OC
InChI
InChI=1S/C49H76N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-32,34-38,40H,14,17,20-23,25H2,1-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,32-,34-,35-,36+,37-,38-,40+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H76N10O12
Molecular Weight 996.56
AlogP 5.74
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 15.0
Polar Surface Area 361.58
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 71.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 155802429