Citrusin VI
PubChem CID: 11029140
Connections displayed (default: 10).
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| Compound Synonyms | Citrusin VI, 425408-72-6, AKOS040734908 |
|---|---|
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,9S,12S,15S,24S,27S)-24-benzyl-9,12,15-tris(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C41H62N8O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXKOCURCFHLHSM-FSJACQRISA-N |
| Fcsp3 | 0.6585365853658537 |
| Logs | -3.9 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.267 |
| Compound Name | Citrusin VI |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.469 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.469 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 795.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.651563736842108 |
| Inchi | InChI=1S/C41H62N8O8/c1-24(2)18-28-37(53)45-29(19-25(3)4)38(54)47-31(20-26(5)6)40(56)49-17-11-15-33(49)41(57)48-16-10-14-32(48)39(55)46-30(21-27-12-8-7-9-13-27)36(52)43-22-34(50)42-23-35(51)44-28/h7-9,12-13,24-26,28-33H,10-11,14-23H2,1-6H3,(H,42,50)(H,43,52)(H,44,51)(H,45,53)(H,46,55)(H,47,54)/t28-,29-,30-,31-,32-,33-/m0/s1 |
| Smiles | CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)CC4=CC=CC=C4)CC(C)C)CC(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients