(1S,3R,4S,5S,9R,12Z,14S)-14-hydroxy-9-(hydroxymethyl)-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: 162912048
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 980.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3R,4S,5S,9R,12Z,14S)-14-hydroxy-9-(hydroxymethyl)-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 | 3.4 |
| Molecular Formula | C31H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHHCTNRVZNNSHN-NWFQGQPMSA-N |
| Fcsp3 | 0.6774193548387096 |
| Logs | -4.552 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.555 |
| Compound Name | (1S,3R,4S,5S,9R,12Z,14S)-14-hydroxy-9-(hydroxymethyl)-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 | 576.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 576.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.203727282926833 |
| Inchi | InChI=1S/C31H44O10/c1-18(10-11-23(37-6)20-8-7-9-21(33)12-20)28-19(2)24-15-31(41-28)29(3,4)17-30(5,36)25(40-31)14-27(35)38-22(16-32)13-26(34)39-24/h7-9,12,14,18-19,22-24,28,32-33,36H,10-11,13,15-17H2,1-6H3/b25-14-/t18-,19-,22+,23-,24-,28+,30-,31+/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)CO)/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