(3R,6bS,8aS,11R,12aR,12bS)-11-Hydroxymethyl-4,4,6b,8a,11,12b-hexamethyl-1,2,3,4,6b,7,8,8a,9,10,11,12,12a,12b,13,14-hexadecahydro-picen-3-ol
PubChem CID: 489922
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| Compound Synonyms | 25-Nor-5(10)-dehydroisokarounidiol, (3R,6aS,6bS,8aS,11R,12aR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-2,3,7,8,9,10,12,12a,13,14-decahydro-1H-picen-3-ol, (3R,6bS,8aS,11R,12aR,12bS)-11-Hydroxymethyl-4,4,6b,8a,11,12b-hexamethyl-1,2,3,4,6b,7,8,8a,9,10,11,12,12a,12b,13,14-hexadecahydro-picen-3-ol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,6aS,6bS,8aS,11R,12aR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-2,3,7,8,9,10,12,12a,13,14-decahydro-1H-picen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.4 |
| Molecular Formula | C29H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLAPPWNRKMRMFF-FHRWRSIDSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -5.319 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.324 |
| Compound Name | (3R,6bS,8aS,11R,12aR,12bS)-11-Hydroxymethyl-4,4,6b,8a,11,12b-hexamethyl-1,2,3,4,6b,7,8,8a,9,10,11,12,12a,12b,13,14-hexadecahydro-picen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 424.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.224773606451614 |
| Inchi | InChI=1S/C29H44O2/c1-25(2)21-8-9-22-20(19(21)7-10-24(25)31)11-12-29(6)23-17-26(3,18-30)13-14-27(23,4)15-16-28(22,29)5/h8-9,23-24,30-31H,7,10-18H2,1-6H3/t23-,24-,26-,27-,28-,29+/m1/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)C=CC5=C4CC[C@H](C5(C)C)O)C)(C)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients