methyl (1R,2R,5R,6S,7S,8R,10S,11R,14S,15S,20S)-7,8-dihydroxy-6-(hydroxymethyl)-2,6,10,17,17-pentamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylate
PubChem CID: 21596149
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| 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 | methyl (1R,2R,5R,6S,7S,8R,10S,11R,14S,15S,20S)-7,8-dihydroxy-6-(hydroxymethyl)-2,6,10,17,17-pentamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGWCAZMHNIWYIX-NKBRNNLVSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -4.556 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.308 |
| Compound Name | methyl (1R,2R,5R,6S,7S,8R,10S,11R,14S,15S,20S)-7,8-dihydroxy-6-(hydroxymethyl)-2,6,10,17,17-pentamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylate |
| 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 | -6.683964000000001 |
| Inchi | InChI=1S/C31H48O5/c1-25(2)11-12-29(24(35)36-6)13-14-31-17-30(31,22(29)16-25)10-8-21-26(3)15-19(33)23(34)27(4,18-32)20(26)7-9-28(21,31)5/h8,10,19-23,32-34H,7,9,11-18H2,1-6H3/t19-,20-,21-,22-,23-,26+,27-,28-,29+,30-,31-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1C=C[C@@]45[C@@]2(C4)CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)OC)(C[C@H]([C@H]([C@]3(C)CO)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients