(1R,2S,3'R,4R,6S,8R,9R,10R,12S,15R,20S,21R,23S)-21-hydroxy-2,3',8,10,19,19-hexamethylspiro[5,13,14,18-tetraoxahexacyclo[18.3.2.02,10.04,9.012,23.015,21]pentacosane-6,5'-oxolane]-2',17-dione
PubChem CID: 163038835
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2S,3'R,4R,6S,8R,9R,10R,12S,15R,20S,21R,23S)-21-hydroxy-2,3',8,10,19,19-hexamethylspiro[5,13,14,18-tetraoxahexacyclo[18.3.2.02,10.04,9.012,23.015,21]pentacosane-6,5'-oxolane]-2',17-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C30H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJNJWDPGWKJSEY-AZSUSNGZSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.964 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.101 |
| Compound Name | (1R,2S,3'R,4R,6S,8R,9R,10R,12S,15R,20S,21R,23S)-21-hydroxy-2,3',8,10,19,19-hexamethylspiro[5,13,14,18-tetraoxahexacyclo[18.3.2.02,10.04,9.012,23.015,21]pentacosane-6,5'-oxolane]-2',17-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 532.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.927178800000003 |
| Inchi | InChI=1S/C30H44O8/c1-15-10-29(11-16(2)25(32)36-29)34-20-14-27(5)18-7-8-21-26(3,4)35-23(31)9-22-30(21,33)12-17(18)19(37-38-22)13-28(27,6)24(15)20/h15-22,24,33H,7-14H2,1-6H3/t15-,16-,17+,18-,19+,20-,21-,22-,24+,27+,28-,29+,30-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2(C[C@H](C(=O)O2)C)O[C@H]3[C@H]1[C@]4(C[C@H]5[C@H]6C[C@]7([C@H](CC[C@H]6[C@@]4(C3)C)C(OC(=O)C[C@H]7OO5)(C)C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Perryi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Vitifolius (Plant) Rel Props:Source_db:cmaup_ingredients