cyclo[Ala-Val-aIle-Pro-Tyr-Tyr-Val-aIle-Pro]
PubChem CID: 44566560
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| Compound Synonyms | CHEMBL507097 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 285.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | AXYWUYLSRAOXQF-RSXLJEBHSA-N |
| Fcsp3 | 0.6037735849056604 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 73.0 |
| Compound Name | cyclo[Ala-Val-aIle-Pro-Tyr-Tyr-Val-aIle-Pro] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1015.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1015.57 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 1016.2 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,6S,9S,12S,18S,21S,24S,27S,30S)-3,18-bis[(2R)-butan-2-yl]-24,27-bis[(4-hydroxyphenyl)methyl]-9-methyl-6,21-di(propan-2-yl)-1,4,7,10,16,19,22,25,28-nonazatricyclo[28.3.0.012,16]tritriacontane-2,5,8,11,17,20,23,26,29-nonone |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -10.421900035616442 |
| Inchi | InChI=1S/C53H77N9O11/c1-10-30(7)43-52(72)61-24-12-14-39(61)48(68)54-32(9)45(65)57-41(28(3)4)50(70)59-44(31(8)11-2)53(73)62-25-13-15-40(62)49(69)56-37(26-33-16-20-35(63)21-17-33)46(66)55-38(27-34-18-22-36(64)23-19-34)47(67)58-42(29(5)6)51(71)60-43/h16-23,28-32,37-44,63-64H,10-15,24-27H2,1-9H3,(H,54,68)(H,55,66)(H,56,69)(H,57,65)(H,58,67)(H,59,70)(H,60,71)/t30-,31-,32+,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1 |
| Smiles | CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)C)[C@H](C)CC)C(C)C)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O |
| Xlogp | 5.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C53H77N9O11 |
- 1. Outgoing r'ship
FOUND_INto/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients