105115-91-1
AlkaPlorer ID: AK013830
Synonym: '', 'theonellamine b'
IUPAC Name: (2R)-N-[(3R,6R,13S,16S,19R,26S,29R,36S,37R)-3,19-bis[(2R)-butan-2-yl]-4,13,14,17,27,37-hexamethyl-6,26,29-tris(2-methylpropyl)-2,5,8,12,15,18,21,25,28,31,35-undecaoxo-16-propan-2-yl-1-oxa-4,7,11,14,17,20,24,27,30,34-decazacycloheptatriacont-36-yl]-2-[[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide
Structure
SMILES: CC[C@@H](C)[C@H]1N=C(O)CCN=C(O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N=C(O)CCN=C(O)[C@@H](N=C(O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](N=C(O)COC)C(C)C)[C@@H](C)OC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@@H](CC(C)C)N=C(O)CCN=C(O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
InChI: InChI=1S/C70H125N13O16/c1-25-44(15)57-68(95)82(22)59(43(13)14)69(96)79(19)46(17)61(88)71-30-27-52(84)75-49(34-39(5)6)66(93)83(23)60(45(16)26-2)70(97)99-47(18)58(78-63(90)51(36-41(9)10)81(21)67(94)56(42(11)12)77-55(87)37-98-24)64(91)73-32-28-53(85)74-48(33-38(3)4)65(92)80(20)50(35-40(7)8)62(89)72-31-29-54(86)76-57/h38-51,56-60H,25-37H2,1-24H3,(H,71,88)(H,72,89)(H,73,91)(H,74,85)(H,75,84)(H,76,86)(H,77,87)(H,78,90)/t44-,45-,46+,47-,48-,49-,50+,51-,56+,57-,58+,59+,60-/m1/s1
InChIKey: YQVDGSKEDMCSLL-DKCXBJTBSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Theonella swinhoei | Theonella | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1404.8449999999991
TPSA？: 397.8
MolLogP？: 8.986900000000018
Number of H-Donors: 8
Number of H-Acceptors: 16
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|