(1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
PubChem CID: 162983900
Connections displayed (default: 10).
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| Topological Polar Surface Area | 32.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C29H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSTLAAROIVLTQM-GKBMSWRSSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -1.225 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.013 |
| Compound Name | (1S,2R,5S,7R,9S,12R,15R,16R)-2,16-dimethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.830047 |
| Inchi | InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26-29(31-26)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,16,18-19,21,23-26,30H,8-15,17H2,1-6H3/b20-7+/t19-,21+,23-,24+,25+,26+,27-,28-,29+/m1/s1 |
| Smiles | C/C=C(\CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C)/C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Monachosorum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Karabachensis (Plant) Rel Props:Source_db:cmaup_ingredients