(3S,4S,6aR,8aS,14bR)-3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde
PubChem CID: 5315631
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | RJEBVLDZINEMCO-YVZDPFMTSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | (3S,4S,6aR,8aS,14bR)-3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,4S,6aR,8aS,14bR)-3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.881695800000001 |
| Inchi | InChI=1S/C30H48O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,16,19-24,32-35H,8-15,17H2,1-6H3/t19?,20?,21?,22-,23?,24?,26-,27-,28+,29?,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2CC=C4C3(CC([C@@]5(C4CC(CC5O)(C)C)CO)O)C)C)(C)C=O)O |
| Xlogp | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H48O5 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients