(1S,6S,11R,14S,19R,21S)-14-hydroxy-4,4,11,15,15,19,20-heptamethylhexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one
PubChem CID: 5322147
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,6S,11R,14S,19R,21S)-14-hydroxy-4,4,11,15,15,19,20-heptamethylhexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C31H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTTKBQHARAACEE-KBRHJVEOSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -4.71 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.241 |
| Compound Name | (1S,6S,11R,14S,19R,21S)-14-hydroxy-4,4,11,15,15,19,20-heptamethylhexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 452.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.157682600000001 |
| Inchi | InChI=1S/C31H48O2/c1-26(2)14-15-31-17-19(16-25(31)33)30(7)20(21(31)18-26)8-9-23-28(5)12-11-24(32)27(3,4)22(28)10-13-29(23,30)6/h8,19,21-24,32H,9-18H2,1-7H3/t19-,21+,22?,23?,24+,28+,29-,30?,31+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4C3([C@@H]5CC(=O)[C@@]6(C5)[C@H]4CC(CC6)(C)C)C)C)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients