[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aS,9R,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
PubChem CID: 162944333
Connections displayed (default: 10).
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| Topological Polar Surface Area | 327.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aS,9R,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C48H78O20S |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXASQTFSUBGXML-WNFSKGBJSA-N |
| Fcsp3 | 0.9375 |
| Logs | -2.215 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.947 |
| Compound Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aS,9R,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1006.48 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1006.48 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1007.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.697533800000007 |
| Inchi | InChI=1S/C48H78O20S/c1-21(2)23-11-16-48(18-17-46(7)24(30(23)48)9-10-28-45(6)14-13-29(68-69(59,60)61)44(4,5)27(45)12-15-47(28,46)8)43(58)67-42-37(56)34(53)32(51)26(65-42)20-62-40-38(57)35(54)39(25(19-49)64-40)66-41-36(55)33(52)31(50)22(3)63-41/h22-42,49-57H,1,9-20H2,2-8H3,(H,59,60,61)/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,45-,46+,47+,48-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@H](C([C@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)OS(=O)(=O)O)C)C(=C)C)O)O)O)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Dendo (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diphylleia Grayi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ilex Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Narcissus Tazetta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Primula Veris (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Schefflera Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients