(2S,10S)-6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol
PubChem CID: 11133568
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,10S)-6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C26H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KSXMILLEKYOTIP-AZGAKELHSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -4.398 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.514 |
| Compound Name | (2S,10S)-6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.515482612903226 |
| Inchi | InChI=1S/C26H28O5/c1-15(2)6-7-17-20(28-5)9-8-19-23(17)30-24-18-12-16-10-11-25(3,4)31-21(16)13-22(18)29-14-26(19,24)27/h6,8-13,24,27H,7,14H2,1-5H3/t24-,26+/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=C5C=CC(OC5=C4)(C)C)O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Poeppigiana (Plant) Rel Props:Source_db:cmaup_ingredients