Scopularide A
AlkaPlorer ID: AK004444
Synonym: None
IUPAC Name: (3S,6S,9R,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Structure
SMILES: CCCCCC[C@H](C)[C@@H]1CC(O)=NCC(O)=N[C@@H](C(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O1
InChI: InChI=1S/C36H57N5O7/c1-8-9-10-12-15-24(6)29-20-30(42)37-21-31(43)41-32(23(4)5)35(46)39-27(18-22(2)3)34(45)38-25(7)33(44)40-28(36(47)48-29)19-26-16-13-11-14-17-26/h11,13-14,16-17,22-25,27-29,32H,8-10,12,15,18-21H2,1-7H3,(H,37,42)(H,38,45)(H,39,46)(H,40,44)(H,41,43)/t24-,25-,27+,28-,29-,32-/m0/s1
InChIKey: HQEBGENSMXBRMP-HKOMCSQCSA-N
Reference
PubChem CID: 156583056
LOTUS: LTS0050775
SuperNatural Ⅲ: SN0132426-04
NPASS: NPC153408
{NPAtlas: NPA032420
Source
Properties Information
Molecule Weight: 671.8800000000002
TPSA？: 189.25
MolLogP？: 7.130000000000007
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
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