(2R,7S,10R)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosane-7,16-diol
PubChem CID: 5318721
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,7S,10R)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosane-7,16-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RUDVAOJNIYYYCQ-KGQYHWTESA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.078 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.223 |
| Compound Name | (2R,7S,10R)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosane-7,16-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.654902000000002 |
| Inchi | InChI=1S/C30H48O4/c1-18(2)14-19-15-28(7,32)24-20-8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-27(22,6)29(20)16-30(24,34-19)33-17-29/h14,19-24,31-32H,8-13,15-17H2,1-7H3/t19?,20?,21?,22?,23-,24?,26-,27+,28?,29?,30?/m0/s1 |
| Smiles | CC(=CC1CC(C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4(C36CC2(O1)OC6)C)(C)C)O)C)(C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients