(1S,6R,7S,8S,9R,11R,12S,15S,16R,19R,20S,21S)-7,20-bis(hydroxymethyl)-1,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,9,19-triol
PubChem CID: 163032672
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,6R,7S,8S,9R,11R,12S,15S,16R,19R,20S,21S)-7,20-bis(hydroxymethyl)-1,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,9,19-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C30H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZVLEDQIYMJVIV-SDXUKFJZSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.728 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.163 |
| Compound Name | (1S,6R,7S,8S,9R,11R,12S,15S,16R,19R,20S,21S)-7,20-bis(hydroxymethyl)-1,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,9,19-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.045395000000003 |
| Inchi | InChI=1S/C30H50O5/c1-26-12-10-23-27(2,13-11-24(34)29(23,4)16-31)21(26)9-7-19-18(14-26)6-8-22-28(19,3)15-20(33)25(35)30(22,5)17-32/h6,19-25,31-35H,7-17H2,1-5H3/t19-,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[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 Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients