1. Primary Information
| English name: | Aestuaramide A |
| CAS No.: | - |
| Molecular formula: | C40H51N7O6S3 |
| Molecular weight: | 822.1 g/mol |
| SMILES: | CC(C)[C@H]1C2=NC(=CS2)C(=O)N[C@H](C(=O)N3CCC[C@H]3C4=NC(=CS4)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC6=CC=C(C=C6)OC(C)(C)C=C)CCSC |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,8S,15S,18S,24S)-24-[[4-(2-methylbut-3-en-2-yloxy)phenyl]methyl]-8-(2-methylsulfanylethyl)-15-propan-2-yl-13,29-dithia-6,9,16,22,25,30,31-heptazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),11,14(31),27-tetraene-7,10,17,23,26-pentone
4.2 InChI
InChI=1S/C40H51N7O6S3/c1-7-40(4,5)53-25-14-12-24(13-15-25)20-27-39(52)46-17-8-10-30(46)35(50)45-32(23(2)3)37-44-29(22-56-37)33(48)41-26(16-19-54-6)38(51)47-18-9-11-31(47)36-43-28(21-55-36)34(49)42-27/h7,12-15,21-23,26-27,30-32H,1,8-11,16-20H2,2-6H3,(H,41,48)(H,42,49)(H,45,50)/t26-,27-,30-,31-,32-/m0/s1
4.3 InChIKey
YOYNSTWQXPGTNJ-SYUOHOBJSA-N
4.4 Canonical SMILES
CC(C)[C@H]1C2=NC(=CS2)C(=O)N[C@H](C(=O)N3CCC[C@H]3C4=NC(=CS4)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC6=CC=C(C=C6)OC(C)(C)C=C)CCSC
4.5 Isomeric SMILES
-
