(3S,4S,6aR,8aS,12aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol
PubChem CID: 5321408
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | VNGUCOGHCJHFID-VVNQFAMDSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | (3S,4S,6aR,8aS,12aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,4S,6aR,8aS,12aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -7.6409144000000015 |
| Inchi | InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3/t21-,22?,23?,24-,26+,27-,28+,29?,30+/m0/s1 |
| Smiles | C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(C=C2)(C)C)C |
| Xlogp | 8.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H48O2 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients