(6aR,6bR,8aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID: 10057331
Connections displayed (default: 10).
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| Topological Polar Surface Area | 484.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 102.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2980.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (6aR,6bR,8aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C70H104O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CENRZIDATJANJW-ZBCZDJFHSA-N |
| Fcsp3 | 0.8142857142857143 |
| Logs | -3.073 |
| Rotatable Bond Count | 22.0 |
| Logd | 0.563 |
| Compound Name | (6aR,6bR,8aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1456.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1456.65 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1457.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.241663411764711 |
| Inchi | InChI=1S/C70H104O32/c1-30-50(97-42(76)14-11-32-21-37(89-8)52(91-10)38(22-32)90-9)48(82)54(100-59-49(83)53(99-61-55(84)70(88,28-73)29-93-61)51(31(2)94-59)98-57-46(80)43(77)36(75)26-92-57)60(95-30)102-63(87)68-18-17-64(3,4)23-34(68)33-12-13-40-65(5)24-35(74)56(101-58-47(81)45(79)44(78)39(25-71)96-58)67(7,62(85)86)41(65)15-16-66(40,6)69(33,27-72)20-19-68/h11-12,14,21-22,30-31,34-36,39-41,43-51,53-61,71-75,77-84,88H,13,15-20,23-29H2,1-10H3,(H,85,86)/b14-11+/t30-,31+,34?,35?,36-,39-,40?,41?,43+,44-,45+,46-,47-,48+,49-,50+,51+,53+,54-,55+,56?,57+,58+,59+,60+,61+,65-,66-,67?,68+,69+,70-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CCC5[C@]4(CCC6[C@@]5(CC(C(C6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)C2CC(CC3)(C)C)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)OC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients