[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13R,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl]methyl benzoate
PubChem CID: 101518727
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13R,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C34H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJDBMFKJSZJSLK-AJDHYWASSA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -4.628 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.794 |
| Compound Name | [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13R,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 608.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.793058981818185 |
| Inchi | InChI=1S/C34H40O10/c1-18(2)31-16-20(4)33-23-15-19(3)25(35)32(23,40)29(38)30(39,17-41-28(37)21-11-7-5-8-12-21)26(36)24(33)27(31)42-34(43-31,44-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35-36,38-40H,1,15-17H2,2-4H3/t19-,20+,23+,24-,25-,26-,27+,29+,30+,31+,32+,33-,34-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@@]34[C@@H](C[C@]5([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1O)O)O)(COC(=O)C6=CC=CC=C6)O)O)O[C@@](O5)(O4)C7=CC=CC=C7)C(=C)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients