77327-04-9
AlkaPlorer ID: AK007214
Synonym: '97230-30-3'
IUPAC Name: (2R)-N-[(3S,6S,8R,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H](CC(C)C)NC)[C@@H](C)OC(=O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C(O)[C@@H](C)C(=O)[C@@H](C(C)C)OC(=O)C[C@@H]1O
InChI: InChI=1S/C49H78N6O12/c1-14-29(8)40-38(56)25-39(57)67-43(28(6)7)42(58)30(9)44(59)51-35(23-27(4)5)47(62)55-21-15-16-36(55)48(63)54(12)37(24-32-17-19-33(65-13)20-18-32)49(64)66-31(10)41(46(61)52-40)53-45(60)34(50-11)22-26(2)3/h17-20,26-31,34-38,40-41,43,50,56H,14-16,21-25H2,1-13H3,(H,51,59)(H,52,61)(H,53,60)/t29-,30-,31+,34+,35-,36-,37-,38-,40-,41-,43+/m0/s1
InChIKey: XQZOGOCTPKFYKC-KVKDWVINSA-N
Reference
Seven new didemnins from the marine tunicate Trididemnum solidum
PubChem CID: 10396090
LOTUS: LTS0158330
SuperNatural Ⅲ: SN0437689-03
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Trididemnum solidum | Trididemnum | Didemnidae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 943.193
TPSA？: 249.55
MolLogP？: 5.226600000000008
Number of H-Donors: 5
Number of H-Acceptors: 13
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|