[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 162989504
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| Topological Polar Surface Area | 354.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C54H88O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNCICNMLFHKBJO-KCEGJMJJSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -3.593 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.478 |
| Compound Name | [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1088.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1088.58 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1089.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.229911200000005 |
| Inchi | InChI=1S/C54H88O22/c1-23-32(58)36(62)40(66)44(69-23)74-42-38(64)33(59)24(2)70-46(42)73-31-12-13-50(5)29(51(31,6)22-57)11-14-53(8)30(50)10-9-25-26-19-49(3,4)15-17-54(26,18-16-52(25,53)7)48(68)76-47-43(39(65)35(61)28(21-56)72-47)75-45-41(67)37(63)34(60)27(20-55)71-45/h9,23-24,26-47,55-67H,10-22H2,1-8H3/t23-,24-,26+,27-,28-,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,50-,51-,52+,53+,54+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@]7([C@@H]6CC(CC7)(C)C)C(=O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)C)C)C)C)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients