(1R,2S,5S,8R,9R,10S,14R,15R,17R,21S,23R)-9-hydroxy-1,2,8,9,15,22,22-heptamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxylic acid
PubChem CID: 162895615
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,5S,8R,9R,10S,14R,15R,17R,21S,23R)-9-hydroxy-1,2,8,9,15,22,22-heptamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYSGEBBKGQJGGS-VFBRRWPOSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -7.119 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.076 |
| Compound Name | (1R,2S,5S,8R,9R,10S,14R,15R,17R,21S,23R)-9-hydroxy-1,2,8,9,15,22,22-heptamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.595464000000002 |
| Inchi | InChI=1S/C31H48O5/c1-18-10-13-31(25(32)33)15-14-28(5)19(23(31)30(18,7)34)8-9-22-27(4)16-20-24(36-17-35-20)26(2,3)21(27)11-12-29(22,28)6/h8,18,20-24,34H,9-17H2,1-7H3,(H,32,33)/t18-,20-,21+,22-,23-,24-,27+,28-,29-,30-,31+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]6[C@H](C5(C)C)OCO6)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients