(1R,3aS,5S,5aR,5bS,7aS,8S,9R,11aR,11bS,13aR,13bR)-3a-[(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]oxycarbonyl-9-hydroxy-5,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylic acid
PubChem CID: 163009758
Connections displayed (default: 10).
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| Topological Polar Surface Area | 312.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (1R,3aS,5S,5aR,5bS,7aS,8S,9R,11aR,11bS,13aR,13bR)-3a-[(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]oxycarbonyl-9-hydroxy-5,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C48H76O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBMHEOBXOQXYCN-FADUUMCWSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.271 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.756 |
| Compound Name | (1R,3aS,5S,5aR,5bS,7aS,8S,9R,11aR,11bS,13aR,13bR)-3a-[(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]oxycarbonyl-9-hydroxy-5,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 956.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 956.498 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 957.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.131725400000006 |
| Inchi | InChI=1S/C48H76O19/c1-19(2)22-10-15-48(16-20(3)29-23(30(22)48)8-9-26-45(5)14-12-28(50)47(7,43(59)60)27(45)11-13-46(26,29)6)44(61)67-42-37(57)34(54)32(52)25(65-42)18-62-40-38(58)35(55)39(24(17-49)64-40)66-41-36(56)33(53)31(51)21(4)63-41/h20-42,49-58H,1,8-18H2,2-7H3,(H,59,60)/t20-,21-,22-,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]1C[C@]2(CC[C@H]([C@H]2[C@H]3[C@@H]1[C@@]4(CC[C@H]5[C@@]([C@H]4CC3)(CC[C@H]([C@@]5(C)C(=O)O)O)C)C)C(=C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)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