(2R)-N-[(3S,9S,12S,15S,18S,21S,24S,28R,29R,30S)-9-benzyl-15-(2-carbamoylethyl)-18-[(2S,3R)-3-chlorobutan-2-yl]-28-hydroxy-12-[(1S)-1-hydroxyethyl]-22,24,30-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-3-propyl-1-oxa-4,7,10,13,16,19,22,25-
AlkaPlorer ID: AK452930
Synonym: None
IUPAC Name: N-[15-(3-amino-3-oxopropyl)-9-benzyl-18-(3-chlorobutan-2-yl)-28-hydroxy-12-(1-hydroxyethyl)-22,24,30-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-3-propyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-29-yl]-2-formamido-4-methylpentanamide
Structure
SMILES: CCCC1N=C(O)CN=C(O)C(CC2=CC=CC=C2)N=C(O)C(C(C)O)N=C(O)C(CCC(=N)O)N=C(O)C(C(C)C(C)Cl)N=C(O)C(CC(C)C)N(C)C(=O)C(C)N=C(O)CC(O)C(N=C(O)C(CC(C)C)N=CO)C(C)OC1=O
InChI: InChI=1S/C54H86ClN11O15/c1-12-16-36-54(80)81-33(10)46(65-49(75)37(58-26-67)21-27(2)3)40(69)24-42(71)59-31(8)53(79)66(11)39(22-28(4)5)50(76)63-44(29(6)30(7)55)51(77)61-35(19-20-41(56)70)48(74)64-45(32(9)68)52(78)62-38(23-34-17-14-13-15-18-34)47(73)57-25-43(72)60-36/h13-15,17-18,26-33,35-40,44-46,68-69H,12,16,19-25H2,1-11H3,(H2,56,70)(H,57,73)(H,58,67)(H,59,71)(H,60,72)(H,61,77)(H,62,78)(H,63,76)(H,64,74)(H,65,75)
InChIKey: MCBWUKGHTRJHCZ-UHFFFAOYSA-N
Reference
An Antifungal Cyclodepsipeptide, Cyclolithistide A, from the Sponge <i>Theonella swinhoei</i>
PubChem CID: 73093153
LOTUS: LTS0184221
COCONUT: CNP0215912.2
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Theonella swinhoei | Theonella | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1164.7969999999996
TPSA？: 424.4600000000001
MolLogP？: 6.811370000000014
Number of H-Donors: 13
Number of H-Acceptors: 15
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|