(1R,2R,5R,6R,7S,8R,10S,11R,14S,15S,16R,17R,20S)-7,8,16-trihydroxy-6-(hydroxymethyl)-2,6,10,16,17-pentamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid
PubChem CID: 162852299
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2R,5R,6R,7S,8R,10S,11R,14S,15S,16R,17R,20S)-7,8,16-trihydroxy-6-(hydroxymethyl)-2,6,10,16,17-pentamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCZOSJDKEOTOHQ-MYTLGKMSSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.632 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.674 |
| Compound Name | (1R,2R,5R,6R,7S,8R,10S,11R,14S,15S,16R,17R,20S)-7,8,16-trihydroxy-6-(hydroxymethyl)-2,6,10,16,17-pentamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.577790400000002 |
| Inchi | InChI=1S/C30H46O6/c1-17-6-10-28(23(34)35)12-13-30-15-29(30,22(28)27(17,5)36)11-8-20-24(2)14-18(32)21(33)25(3,16-31)19(24)7-9-26(20,30)4/h8,11,17-22,31-33,36H,6-7,9-10,12-16H2,1-5H3,(H,34,35)/t17-,18-,19-,20-,21-,22-,24+,25+,26-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@]34C[C@@]3([C@@H]2[C@]1(C)O)C=C[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@H]([C@H]([C@@]6(C)CO)O)O)C)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Scordioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fagus Crenata (Plant) Rel Props:Source_db:cmaup_ingredients