(3S,6aR,6aR,8aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
PubChem CID: 5320220
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,6aR,6aR,8aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol |
| Prediction Hob | 1.0 |
| Xlogp | 7.8 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUDRQVXNYKACMX-VFZZISQASA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.714 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.873 |
| Compound Name | (3S,6aR,6aR,8aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.486313600000001 |
| Inchi | InChI=1S/C30H50O2/c1-18-9-12-27(5)15-16-30(8)25(24(27)19(18)2)20(31)17-22-28(6)13-11-23(32)26(3,4)21(28)10-14-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19?,20?,21?,22?,23-,24?,25+,27+,28-,29+,30?/m0/s1 |
| Smiles | CC1C2[C@H]3C(CC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Centipeda Minima (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients