(1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-3a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
PubChem CID: 163192185
Connections displayed (default: 10).
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| Topological Polar Surface Area | 332.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-3a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C47H74O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNHARCFEGDBUBX-AIBORDMBSA-N |
| Fcsp3 | 0.9148936170212766 |
| Logs | -2.41 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.166 |
| Compound Name | (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-3a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 958.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 958.477 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 959.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.633651800000007 |
| Inchi | InChI=1S/C47H74O20/c1-19(2)20-9-14-47(16-15-44(4)21(27(20)47)7-8-24-43(3)12-11-26(49)46(6,41(59)60)25(43)10-13-45(24,44)5)42(61)67-39-33(55)29(51)28(50)23(64-39)18-62-38-35(57)31(53)36(22(17-48)63-38)65-40-34(56)30(52)32(54)37(58)66-40/h20-40,48-58H,1,7-18H2,2-6H3,(H,59,60)/t20-,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,43+,44+,45+,46+,47-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O)O)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)O)O)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carex Kobomugi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fraxinus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hydnocarpus Wightiana (Plant) Rel Props:Source_db:cmaup_ingredients