252733-51-0
AlkaPlorer ID: AK013244
Synonym: None
IUPAC Name: (2E,4E,6E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid
Structure
SMILES: C=C1C[C@](O)([C@H](O)C(O)=N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCC/C=C/C=C/C=C/C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C
InChI: InChI=1S/C32H49NO11/c1-19-17-32(39,44-21(3)20(19)2)27(37)29(38)33-30-26-25(41-18-42-30)28(40-6)31(4,5)23(43-26)16-22(34)14-12-10-8-7-9-11-13-15-24(35)36/h7-9,11,13,15,20-23,25-28,30,34,37,39H,1,10,12,14,16-18H2,2-6H3,(H,33,38)(H,35,36)/b8-7+,11-9+,15-13+/t20-,21-,22-,23-,25+,26+,27-,28-,30+,32-/m1/s1
InChIKey: QPHOHCQTHAELEF-RUCXVKENSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Theonella swinhoei | Theonella | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 623.7400000000002
TPSA？: 176.73
MolLogP？: 3.175600000000001
Number of H-Donors: 5
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|