cyclo[Ala-Val-ObAla(3-hexyl)-Gly-Val-Leu]
PubChem CID: 102145514
Connections displayed (default: 10).
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,6S,9S,12S)-19-hexyl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C30H53N5O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWBKHPNGPXORRV-SKZWQOKYSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.25 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.713 |
| Compound Name | cyclo[Ala-Val-ObAla(3-hexyl)-Gly-Val-Leu] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 595.394 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 595.394 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 595.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.700948400000003 |
| Inchi | InChI=1S/C30H53N5O7/c1-9-10-11-12-13-21-15-23(36)31-16-24(37)34-25(18(4)5)29(40)33-22(14-17(2)3)28(39)32-20(8)27(38)35-26(19(6)7)30(41)42-21/h17-22,25-26H,9-16H2,1-8H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t20-,21?,22-,25-,26-/m0/s1 |
| Smiles | CCCCCCC1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C(C)C)C)CC(C)C)C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients