Wve35guf46
Basic information
- CAS
1234801-12-7- Standard SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]3CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](C(C)C)C(=O)N3)[C@H](C)SSC[C@H](NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)NCC(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CSS[C@H]2C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCCCCCCN)CSS[C@H]1C- InChIKey
MJFUYPWGLCNESS-GDXMLLAJSA-N- Molecular formula
- C88H140N22O22S8
- Average molar mass
- 2,114.7 g/mol
- Monoisotopic mass
- 2,112.8278236
Names & identifiers
- Preferred name
- Wve35guf46
- IUPAC
- 3-[(1R,5S,6S,9S,12S,13S,17R,23R,24S,28R,31S,36S,39S,44S,47S)-28-(7-aminoheptylcarbamoyl)-12-[[(4R,7S,10S,16S,19R)-19-amino-16-(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-47-[(2S)-butan-2-yl]-5,13,24,31-tetramethyl-9,39-bis(2-methylpropyl)-8,11,18,21,30,33,35,38,41,43,46,49-dodecaoxo-36-propan-2-yl-3,4,14,15,25,26-hexathia-7,10,19,22,29,32,34,37,40,42,45,48-dodecazatricyclo[21.10.8.86,17]nonatetracontan-44-yl]propanoic acid
Names & synonyms
WVE35GUF46NVB302NVB-3021234801-12-7
Database identifiers
- CAS
1234801-12-7- PubChem CID
- 171389983
- UNII
- WVE35GUF46
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 881 Ų
- Hydrogen bond donors
- 24
- Hydrogen bond acceptors
- 32
- Rotatable bonds
- 24
- Heavy atoms
- 140
- Formal charge
- 0
- Complexity
- 4,260
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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