(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,7,8,9,10,12,12a,13,14-dodecahydropicen-3-ol
PubChem CID: 10003399
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| Compound Synonyms | (3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,7,8,9,10,12,12a,13,14-dodecahydropicen-3-ol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,7,8,9,10,12,12a,13,14-dodecahydropicen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFQPYAUNERUHMH-ZSBHZPGCSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.187 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.448 |
| Compound Name | (3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,7,8,9,10,12,12a,13,14-dodecahydropicen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.947914400000001 |
| Inchi | InChI=1S/C30H48O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8-9,22-24,31-32H,10-19H2,1-7H3/t22-,23+,24+,26+,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)C=C[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)(C)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients