[NME-SER7]MC-(H4)YR

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

Structure

InChI Key DUDXLMLOMGZROM-KMPCJAIMSA-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](CO)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C[C@H]1C=C[C@H](O)CC1)C(=O)O)[C@H](Cc1ccccc1)OC
InChI
InChI=1S/C52H78N10O14/c1-28(24-29(2)41(76-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(66)59-38(50(72)73)21-22-42(65)62(6)40(27-63)49(71)56-32(5)46(68)60-39(25-34-16-18-35(64)19-17-34)48(70)61-43(51(74)75)31(4)45(67)58-37(47(69)57-36)14-11-23-55-52(53)54/h8-10,12-13,15-16,18,20,24,29-32,34-41,43,63-64H,11,14,17,19,21-23,25-27H2,1-7H3,(H,56,71)(H,57,69)(H,58,67)(H,59,66)(H,60,68)(H,61,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,28-24+/t29-,30-,31-,32+,34-,35-,36-,37-,38+,39-,40-,41-,43+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H78N10O14
Molecular Weight 1066.57
AlogP 4.39
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 16.0
Polar Surface Area 402.04
Heavy Atoms 76.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 155802037
CONTENTS