[(1S,8R,10R)-9,10-diacetyloxy-1,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-prop-1-en-2-yloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
PubChem CID: 5322067
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,8R,10R)-9,10-diacetyloxy-1,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-prop-1-en-2-yloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C34H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFWVBHIPZJAZTG-LPKUNOIGSA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -4.082 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.159 |
| Compound Name | [(1S,8R,10R)-9,10-diacetyloxy-1,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-prop-1-en-2-yloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 596.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.379901213953491 |
| Inchi | InChI=1S/C34H44O9/c1-18(2)40-25-17-34(39)29(43-31(38)23-13-11-10-12-14-23)27-19(3)24(37)15-16-33(27,9)30(42-22(6)36)28(41-21(5)35)26(20(25)4)32(34,7)8/h10-14,24-25,27-30,37,39H,1,3,15-17H2,2,4-9H3/t24?,25?,27?,28-,29?,30?,33-,34-/m1/s1 |
| Smiles | CC1=C2[C@H](C([C@@]3(CCC(C(=C)C3C([C@@](C2(C)C)(CC1OC(=C)C)O)OC(=O)C4=CC=CC=C4)O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients