2-[(1S,2S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,13-pentaacetyloxy-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-4-en-2-yl]propan-2-yl benzoate
PubChem CID: 101168101
Connections displayed (default: 10).
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| Topological Polar Surface Area | 187.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-[(1S,2S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,13-pentaacetyloxy-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-4-en-2-yl]propan-2-yl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C37H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLUHHCONWAYDHL-SMXCRQLTSA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -4.872 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.863 |
| Compound Name | 2-[(1S,2S,7R,8R,9S,10S,12S,13S,16R)-4,7,8,10,13-pentaacetyloxy-12-hydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-4-en-2-yl]propan-2-yl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 714.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 714.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.927677023529413 |
| Inchi | InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)51-33(44)24-13-11-10-12-14-24)28(18)29(48-21(4)40)31(49-22(5)41)35(9)27(47-20(3)39)15-26(43)37(50-23(6)42)17-45-32(36)30(35)37/h10-14,26-32,43H,15-17H2,1-9H3/t26-,27-,28?,29+,30-,31-,32-,35+,36-,37-/m0/s1 |
| Smiles | CC1=C(C[C@@]2(C1[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]2OC4)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C)C(C)(C)OC(=O)C5=CC=CC=C5)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients