[(2S)-1-[[(2R,3S)-1-[(2S,3aR,6R,7aR)-6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate
PubChem CID: 162887219
Connections displayed (default: 10).
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| Topological Polar Surface Area | 294.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S)-1-[[(2R,3S)-1-[(2S,3aR,6R,7aR)-6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C34H53ClN6O12S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZCMECJEYSAXKP-NNXDOGSSSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -2.224 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.032 |
| Compound Name | [(2S)-1-[[(2R,3S)-1-[(2S,3aR,6R,7aR)-6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 804.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 804.313 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 805.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.303979822222226 |
| Inchi | InChI=1S/C34H53ClN6O12S/c1-18(2)29(52-33-28(44)27(43)24(42)17-51-33)26(40-31(46)25(53-54(48,49)50)14-19-8-4-3-5-9-19)32(47)41-22-16-21(35)11-10-20(22)15-23(41)30(45)38-12-6-7-13-39-34(36)37/h3-5,8-9,18,20-29,33,42-44H,6-7,10-17H2,1-2H3,(H,38,45)(H,40,46)(H4,36,37,39)(H,48,49,50)/t20-,21-,22-,23+,24-,25+,26-,27+,28-,29+,33-/m1/s1 |
| Smiles | CC(C)[C@@H]([C@H](C(=O)N1[C@@H]2C[C@@H](CC[C@@H]2C[C@H]1C(=O)NCCCCN=C(N)N)Cl)NC(=O)[C@H](CC3=CC=CC=C3)OS(=O)(=O)O)O[C@@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients