(1R,4S,5R,8S,10S,13R,14R,18S,21S)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
PubChem CID: 162885258
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 931.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4S,5R,8S,10S,13R,14R,18S,21S)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWZMNBAVCHYMBK-ALZPGWAGSA-N |
| Fcsp3 | 0.9 |
| Logs | -6.062 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.961 |
| Compound Name | (1R,4S,5R,8S,10S,13R,14R,18S,21S)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.025009000000002 |
| Inchi | InChI=1S/C30H46O3/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19)17-23(25)33-24(30)32/h8,19-23,31H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)C)C)(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polyalthia Suberosa (Plant) Rel Props:Source_db:cmaup_ingredients