(2S)-2-[[9-[[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-5-acetyloxy-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-9-oxononanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID: 46930229
Connections displayed (default: 10).
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| Topological Polar Surface Area | 242.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S)-2-[[9-[[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-5-acetyloxy-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-9-oxononanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C41H60N4O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEBXBUWRJFYUKI-YDQJMSTJSA-N |
| Fcsp3 | 0.7560975609756098 |
| Logs | -3.639 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.252 |
| Compound Name | (2S)-2-[[9-[[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-5-acetyloxy-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-9-oxononanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.426 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.426 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 784.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.121163314285715 |
| Inchi | InChI=1S/C41H60N4O11/c1-24(46)54-34-33(25-13-14-31(48)53-23-25)39(3)19-16-27-28(41(39)35(34)56-41)17-20-40(52)22-26(15-18-38(27,40)2)55-32(49)12-8-6-4-5-7-11-30(47)45-29(36(50)51)10-9-21-44-37(42)43/h13-14,23,26-29,33-35,52H,4-12,15-22H2,1-3H3,(H,45,47)(H,50,51)(H4,42,43,44)/t26-,27-,28+,29-,33-,34+,35+,38+,39+,40-,41+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C)O)C)C6=COC(=O)C=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients