methyl (1S,3R,5R,6R,8R,9S,10S,11R,14R,18S,23S)-8,9-dihydroxy-10-(hydroxymethyl)-6,10,14,21,21-pentamethylhexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricos-15-ene-18-carboxylate
PubChem CID: 21596165
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 (1S,3R,5R,6R,8R,9S,10S,11R,14R,18S,23S)-8,9-dihydroxy-10-(hydroxymethyl)-6,10,14,21,21-pentamethylhexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricos-15-ene-18-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACCGFSAKXMLHMN-AFSBHKHWSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -4.661 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.246 |
| Compound Name | methyl (1S,3R,5R,6R,8R,9S,10S,11R,14R,18S,23S)-8,9-dihydroxy-10-(hydroxymethyl)-6,10,14,21,21-pentamethylhexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricos-15-ene-18-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 | -6.526464000000002 |
| Inchi | InChI=1S/C31H48O5/c1-26(2)11-12-30(25(35)36-6)10-8-21-27(3)9-7-20-28(4,15-19(33)24(34)29(20,5)17-32)22(27)13-18-14-31(18,21)23(30)16-26/h8,18-20,22-24,32-34H,7,9-17H2,1-6H3/t18-,19-,20-,22+,23-,24-,27+,28+,29-,30-,31-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@@H]4C[C@]45C2=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