(2E)-3-[(4R,5S,6S,7R,8S)-8-hydroxy-4,6-dimethyl-4-(3-methylidenepent-4-en-1-yl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3-trithiocan-5-yl]-N-{4-[(2E)-3-(methylsulfanyl)prop-2-enamido]butyl}prop-2-enamide
AlkaPlorer ID: AK051799
Synonym: None
IUPAC Name: (E)-3-[(4R,5S,6S,7R,8S)-8-hydroxy-4,6-dimethyl-4-(3-methylidenepent-4-enyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrithiocan-5-yl]-N-[4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butyl]prop-2-enamide
Structure
SMILES: C=CC(=C)CC[C@@]1(C)SSS[C@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)[C@@H]1/C=C/C(O)=NCCCCN=C(O)/C=C/SC
InChI: InChI=1S/C30H48N2O9S4/c1-6-18(2)11-13-30(4)20(9-10-22(34)31-14-7-8-15-32-23(35)12-16-42-5)19(3)27(28(39)43-45-44-30)41-29-26(38)25(37)24(36)21(17-33)40-29/h6,9-10,12,16,19-21,24-29,33,36-39H,1-2,7-8,11,13-15,17H2,3-5H3,(H,31,34)(H,32,35)/b10-9+,16-12+/t19-,20-,21-,24-,25+,26+,27+,28-,29-,30+/m0/s1
InChIKey: IPVLLGYZBWISJQ-KBUYVAMKSA-N
Reference
Eight-Membered Cyclic 1,2,3-Trithiocane Derivatives from Perophora viridis, an Atlantic Tunicate
PubChem CID: 10462490
LOTUS: LTS0121571
SuperNatural Ⅲ: SN0152050-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Perophora viridis | Perophora | Perophoridae | Phlebobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 708.9869999999999
TPSA？: 184.79
MolLogP？: 4.192600000000003
Number of H-Donors: 7
Number of H-Acceptors: 13
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|