7,9-dibenzoyltaxumairol P
PubChem CID: 10865491
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| Compound Synonyms | 7,9-dibenzoyltaxumairol P, CHEMBL488534 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,12-triacetyloxy-8-benzoyloxy-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-10-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C40H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHAFKIWZKZKHOE-JFNIHIAOSA-N |
| Fcsp3 | 0.525 |
| Logs | -4.468 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.392 |
| Compound Name | 7,9-dibenzoyltaxumairol P |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 734.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 734.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.888076169811321 |
| Inchi | InChI=1S/C40H46O13/c1-21-27(49-22(2)41)19-40(47)34-32-38(7,33(53-36(45)26-16-12-9-13-17-26)31(51-24(4)43)30(21)37(40,5)6)28(52-35(44)25-14-10-8-11-15-25)18-29(50-23(3)42)39(32,46)20-48-34/h8-17,27-29,31-34,46-47H,18-20H2,1-7H3/t27-,28-,29-,31+,32-,33-,34-,38+,39-,40+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC4)O)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients