[6-[(1S,3R,6S,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-3-methylideneheptyl] 2-methyl-3-methylidene-6-[(1S,3R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate
PubChem CID: 5319722
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [6-[(1S,3R,6S,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-3-methylideneheptyl] 2-methyl-3-methylidene-6-[(1S,3R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate |
| Prediction Hob | 0.0 |
| Xlogp | 18.8 |
| Molecular Formula | C62H98O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDATYIQZEJAOPH-LCKYSGLKSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -6.219 |
| Rotatable Bond Count | 14.0 |
| Logd | 7.142 |
| Compound Name | [6-[(1S,3R,6S,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-3-methylideneheptyl] 2-methyl-3-methylidene-6-[(1S,3R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 906.747 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 906.747 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 907.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -16.361064399999997 |
| Inchi | InChI=1S/C62H98O4/c1-38(15-17-40(3)44-23-27-57(13)48-21-19-46-53(7,8)50(63)25-29-59(46)36-61(48,59)33-31-55(44,57)11)42(5)35-66-52(65)43(6)39(2)16-18-41(4)45-24-28-58(14)49-22-20-47-54(9,10)51(64)26-30-60(47)37-62(49,60)34-32-56(45,58)12/h40-50,63H,1-2,15-37H2,3-14H3/t40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50-,55+,56+,57?,58?,59+,60+,61-,62-/m0/s1 |
| Smiles | CC(CCC(=C)C(C)COC(=O)C(C)C(=C)CCC(C)C1CCC2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CCC(=O)C5(C)C)C)C)C6CCC7([C@@]6(CC[C@]89C7CCC1[C@]8(C9)CC[C@@H](C1(C)C)O)C)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients