(1S,3S,4S,6R,8S,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol
PubChem CID: 101574637
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3S,4S,6R,8S,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRZVIXPQDXVQMN-RQYGRELFSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.549 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.466 |
| Compound Name | (1S,3S,4S,6R,8S,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,6-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.697807400000001 |
| Inchi | InChI=1S/C30H50O3/c1-19(9-8-13-25(2,3)33)20-12-14-28(7)22-11-10-21-26(4,5)23(31)17-24(32)30(21)18-29(22,30)16-15-27(20,28)6/h8,13,19-24,31-33H,9-12,14-18H2,1-7H3/b13-8+/t19-,20-,21+,22+,23-,24+,27-,28+,29+,30-/m1/s1 |
| Smiles | C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@H](C5(C)C)O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients