(1R,3aS,5S,5aR,5bS,7aS,9R,11aR,11bR,13aR,13bR)-5,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID: 163027430
Connections displayed (default: 10).
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1R,3aS,5S,5aR,5bS,7aS,9R,11aR,11bR,13aR,13bR)-5,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C36H58O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYXYOLLEHMLZDH-RPDVKDJZSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.96 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.901 |
| Compound Name | (1R,3aS,5S,5aR,5bS,7aS,9R,11aR,11bR,13aR,13bR)-5,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.413 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 618.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.422982400000003 |
| Inchi | InChI=1S/C36H58O8/c1-18(2)20-10-15-36(32(41)42)16-19(3)26-21(27(20)36)8-9-24-34(6)14-12-25(33(4,5)23(34)11-13-35(24,26)7)44-31-30(40)29(39)28(38)22(17-37)43-31/h19-31,37-40H,1,8-17H2,2-7H3,(H,41,42)/t19-,20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,31+,34-,35+,36-/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](C5(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C(=C)C)C(=O)O |
| Nring | 6.0 |
| 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