(2S,4aS,4bR,6aS,7R,8R,9R,10aR,10bS,12R)-8,9,12-trihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid
PubChem CID: 162990059
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,4aS,4bR,6aS,7R,8R,9R,10aR,10bS,12R)-8,9,12-trihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C30H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVLUGJREHBIRPE-AJHJCROPSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.174 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.72 |
| Compound Name | (2S,4aS,4bR,6aS,7R,8R,9R,10aR,10bS,12R)-8,9,12-trihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.902583400000002 |
| Inchi | InChI=1S/C30H48O7/c1-17(18(2)32)7-10-30(25(36)37)12-11-28(5)19(14-30)20(33)13-23-26(3)15-21(34)24(35)27(4,16-31)22(26)8-9-29(23,28)6/h14,17,20-24,31,33-35H,7-13,15-16H2,1-6H3,(H,36,37)/t17-,20+,21+,22-,23-,24-,26-,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@@H](CC[C@@]1(CC[C@@]2(C(=C1)[C@@H](C[C@@H]3[C@]2(CC[C@H]4[C@@]3(C[C@H]([C@@H]([C@@]4(C)CO)O)O)C)C)O)C)C(=O)O)C(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casimiroa Tetrameria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cissus Quinquefolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Colchicum Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heliomeris Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Sinuatus (Plant) Rel Props:Source_db:cmaup_ingredients