[(1R,2R,6R,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
PubChem CID: 73348803
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| Compound Synonyms | CHEMBL2375788 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,6R,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C30H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATUHCRPOJACLPO-KCWCCMQOSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.683 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.836 |
| Compound Name | [(1R,2R,6R,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.808685800000001 |
| Inchi | InChI=1S/C30H42O7/c1-9-15(3)26(33)36-25-18(6)29(35)21-11-17(5)23(32)20(21)12-19(14-31)13-22(29)24-28(7,8)30(24,25)37-27(34)16(4)10-2/h9,11,13,16,18,20-22,24-25,31,35H,10,12,14H2,1-8H3/b15-9+/t16?,18-,20-,21-,22+,24-,25-,29+,30-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@@H]4[C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients