(16R,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione
PubChem CID: 162892286
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (16R,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C30H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STCQKVIMCUPRKK-AHKZPQOWSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.355 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.428 |
| Compound Name | (16R,17S)-16-(4-hydroxy-3-methoxyphenyl)-17-(hydroxymethyl)-7,7-dimethyl-13-propan-2-yl-15,18-dioxatetracyclo[9.8.0.03,8.014,19]nonadeca-1(19),2,4,8,11,13-hexaene-6,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.197390600000001 |
| Inchi | InChI=1S/C30H30O7/c1-15(2)18-12-19-20(10-16-7-9-26(34)30(3,4)21(16)13-23(19)33)29-28(18)37-27(25(14-31)36-29)17-6-8-22(32)24(11-17)35-5/h6-13,15,25,27,31-32H,14H2,1-5H3/t25-,27+/m0/s1 |
| Smiles | CC(C)C1=C2C(=C3C=C4C=CC(=O)C(C4=CC(=O)C3=C1)(C)C)O[C@H]([C@H](O2)C5=CC(=C(C=C5)O)OC)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients