(1S,6R,7S,8S,9R,11R,12S,15R,16R,19R,20S,21R)-8,9,19-trihydroxy-7,20-bis(hydroxymethyl)-1,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
PubChem CID: 162922543
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 | 948.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,6R,7S,8S,9R,11R,12S,15R,16R,19R,20S,21R)-8,9,19-trihydroxy-7,20-bis(hydroxymethyl)-1,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C30H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPCGCIJOLQBKBD-ULNATMEUSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.86 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.132 |
| Compound Name | (1S,6R,7S,8S,9R,11R,12S,15R,16R,19R,20S,21R)-8,9,19-trihydroxy-7,20-bis(hydroxymethyl)-1,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4642896000000025 |
| Inchi | InChI=1S/C30H48O6/c1-26-10-8-22-27(2,11-9-23(35)29(22,4)15-31)21(26)7-6-18-17(13-26)12-19(33)24-28(18,3)14-20(34)25(36)30(24,5)16-32/h12,18,20-25,31-32,34-36H,6-11,13-16H2,1-5H3/t18-,20+,21+,22+,23+,24+,25+,26-,27+,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)CO)O)O)C)C2)(CC[C@H]([C@]3(C)CO)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gunnera Perpensa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Source_db:cmaup_ingredients