(1R,2S,10S,12S)-1-hydroxy-2-(2-hydroxypropan-2-yl)-6-methyl-12-propan-2-yl-11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-trien-13-one
PubChem CID: 162842998
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,10S,12S)-1-hydroxy-2-(2-hydroxypropan-2-yl)-6-methyl-12-propan-2-yl-11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-trien-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OBNQCTKSFBMUDQ-UQOODKLHSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.401 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.063 |
| Compound Name | (1R,2S,10S,12S)-1-hydroxy-2-(2-hydroxypropan-2-yl)-6-methyl-12-propan-2-yl-11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-5,7,9(14)-trien-13-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7371288000000007 |
| Inchi | InChI=1S/C20H26O4/c1-10(2)20-16(24-20)13-7-6-11(3)12-8-9-14(18(4,5)22)19(23,15(12)13)17(20)21/h6-7,10,14,16,22-23H,8-9H2,1-5H3/t14-,16-,19+,20-/m0/s1 |
| Smiles | CC1=C2CC[C@H]([C@]3(C2=C(C=C1)[C@H]4[C@@](C3=O)(O4)C(C)C)O)C(C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients