(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID: 162811408
Connections displayed (default: 10).
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| Topological Polar Surface Area | 374.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C54H88O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVKQQHRUWJWMAD-FUUSUJMXSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -2.896 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.215 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1104.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1104.57 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1105.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.282005000000002 |
| Inchi | InChI=1S/C54H88O23/c1-23-31(58)34(61)40(67)46(71-23)76-42-36(63)33(60)27(20-56)73-47(42)77-43-38(65)37(64)41(44(68)69)75-48(43)74-30-11-12-51(4)28(52(30,5)21-57)10-13-54(7)29(51)9-8-24-25-18-49(2,14-15-50(25,3)16-17-53(24,54)6)22-70-45-39(66)35(62)32(59)26(19-55)72-45/h8,23,25-43,45-48,55-67H,9-22H2,1-7H3,(H,68,69)/t23-,25-,26+,27+,28+,29+,30-,31-,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42+,43+,45+,46-,47-,48+,49-,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]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@](CC8)(C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Orientale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ceanothus Integerrimus (Plant) Rel Props:Source_db:cmaup_ingredients