(2S)-2-[[6-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16S)-5-acetyloxy-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-6-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID: 53253803
Connections displayed (default: 10).
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| Topological Polar Surface Area | 260.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S)-2-[[6-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16S)-5-acetyloxy-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-6-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C38H52N4O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDJDJUKVEYFKHB-OQZPXGHPSA-N |
| Fcsp3 | 0.7105263157894737 |
| Logs | -3.248 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.158 |
| Compound Name | (2S)-2-[[6-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16S)-5-acetyloxy-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-6-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.358 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.358 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 756.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.550992222222223 |
| Inchi | InChI=1S/C38H52N4O12/c1-21(44)52-31-30(22-9-10-28(46)51-19-22)35(2)14-12-24-25(38(35)32(31)54-38)13-16-37(50)18-23(11-15-36(24,37)20-43)53-29(47)8-4-3-7-27(45)42-26(33(48)49)6-5-17-41-34(39)40/h9-10,19-20,23-26,30-32,50H,3-8,11-18H2,1-2H3,(H,42,45)(H,48,49)(H4,39,40,41)/t23-,24-,25+,26-,30-,31+,32+,35+,36-,37-,38+/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)CCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C=O)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