1. Primary Information
| English name: | Isotocin |
| CAS No.: | 550-21-0 |
| Molecular formula: | C41H63N11O12S2 |
| Molecular weight: | 966.1 g/mol |
| SMILES: | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(C(C)CC)C(=O)NCC(=O)N)CC(=O)N)CO |
| Structural class: | |
| Other identifiers: |
4-Ser-8-Ile-oxytocin 4-serine-8-isoleucine-oxytocin isotocin oxytocin, Ser(4)-Ile(8)- oxytocin, seryl(4)-isoleucine(8)- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | BR,95% | 1224 | -20℃ | in stock | - |
| Kehua Intelligence | 25mg | BR,95% | 2800 | -20℃ | in stock | - |
| Kehua Intelligence | 100mg | BR,95% | 6000 | -20℃ | in stock | - |
| Kehua Intelligence | 500mg | BR,95% | 14400 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
4.2 InChI
InChI=1S/C41H63N11O12S2/c1-5-20(3)32(39(62)45-16-31(44)56)51-38(61)29-8-7-13-52(29)41(64)28-19-66-65-18-24(42)34(57)46-25(14-22-9-11-23(54)12-10-22)36(59)50-33(21(4)6-2)40(63)48-27(17-53)37(60)47-26(15-30(43)55)35(58)49-28/h9-12,20-21,24-29,32-33,53-54H,5-8,13-19,42H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,62)(H,46,57)(H,47,60)(H,48,63)(H,49,58)(H,50,59)(H,51,61)/t20-,21-,24-,25-,26-,27-,28-,29-,32-,33-/m0/s1
4.3 InChIKey
XMINXPSYULINQV-XPLLYYSMSA-N
4.4 Canonical SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(C(C)CC)C(=O)NCC(=O)N)CC(=O)N)CO
4.5 Isomeric SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N)CC(=O)N)CO
