(1S,3R,4S,5S,9R,12Z,14R)-14-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione
PubChem CID: 21587630
Connections displayed (default: 10).
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,4S,5S,9R,12Z,14R)-14-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C32H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGJHVHJVPWZOAH-LCYOFCTASA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.7 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.811 |
| Compound Name | (1S,3R,4S,5S,9R,12Z,14R)-14-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.55901628571429 |
| Inchi | InChI=1S/C32H46O10/c1-18(11-12-23(38-7)21-9-8-10-22(34)13-21)29-19(2)25-16-32(42-29)30(4,5)17-31(6,37)26(41-32)15-28(36)39-24(20(3)33)14-27(35)40-25/h8-10,13,15,18-20,23-25,29,33-34,37H,11-12,14,16-17H2,1-7H3/b26-15-/t18-,19-,20+,23-,24+,25-,29+,31+,32+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@]3(C(C[C@@](/C(=C/C(=O)O[C@H](CC(=O)O2)[C@@H](C)O)/O3)(C)O)(C)C)O[C@@H]1[C@@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients