methyl N-[(2R,3R,4S,6R)-4-amino-6-[[(1S,3R,6S,9S,13S,16S,17S,18R,20S,21R,22S)-23-hydroxy-17-[(2R,4R,5S,6S)-5-hydroxy-4-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyloxan-3-yl]carbamate
PubChem CID: 162859334
Connections displayed (default: 10).
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| Topological Polar Surface Area | 292.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 82.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | methyl N-[(2R,3R,4S,6R)-4-amino-6-[[(1S,3R,6S,9S,13S,16S,17S,18R,20S,21R,22S)-23-hydroxy-17-[(2R,4R,5S,6S)-5-hydroxy-4-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyloxan-3-yl]carbamate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C61H92N2O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFIFMYVVBKSDFE-CDLXNPJNSA-N |
| Fcsp3 | 0.7868852459016393 |
| Logs | -4.749 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.726 |
| Compound Name | methyl N-[(2R,3R,4S,6R)-4-amino-6-[[(1S,3R,6S,9S,13S,16S,17S,18R,20S,21R,22S)-23-hydroxy-17-[(2R,4R,5S,6S)-5-hydroxy-4-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyloxan-3-yl]carbamate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1156.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1156.63 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1157.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -8.762792400000002 |
| Inchi | InChI=1S/C61H92N2O19/c1-27-14-17-42(78-47-25-59(10,62)54(35(9)77-47)63-58(71)73-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)82-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)80-46-23-43(50(67)32(6)74-46)79-44-22-41(66)53(34(8)76-44)81-45-21-40(65)52(72-12)33(7)75-45/h14-16,19-20,29-35,37-47,49-54,64-68H,17-18,21-26,62H2,1-13H3,(H,63,71)/t29-,30+,31+,32-,33-,34+,35+,37+,38-,39-,40+,41-,42-,43+,44+,45+,46-,47-,49+,50-,51-,52-,53+,54-,59-,60+,61-/m0/s1 |
| Smiles | C[C@H]1C[C@H]([C@@H]([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)C(=CC[C@@H](C(=C[C@@H]4C=C([C@@H](C[C@@]45C(=O)C(=C3O)C(=O)O5)C)CO)C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)N)C)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O)O[C@@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@@H]9C[C@H]([C@H]([C@@H](O9)C)OC)O)O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betonica Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients