(1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
PubChem CID: 162876239
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 976.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOTJBGVSVFKNEU-LMSCMDSGSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.138 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.204 |
| Compound Name | (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.604990400000002 |
| Inchi | InChI=1S/C30H46O6/c1-17(16-31)18-8-13-30(25(35)36)15-14-27(3)19(23(18)30)6-7-20-26(2)11-10-22(32)29(5,24(33)34)21(26)9-12-28(20,27)4/h18-23,31-32H,1,6-16H2,2-5H3,(H,33,34)(H,35,36)/t18-,19+,20+,21+,22+,23+,26+,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)C(=C)CO)C(=O)O |
| Nring | 5.0 |
| 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