(1S,8R,9S,17R)-8,17-dihydroxy-12-methoxy-15-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),4,11,13,15-pentaen-3-one
PubChem CID: 145949962
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4174218 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,8R,9S,17R)-8,17-dihydroxy-12-methoxy-15-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),4,11,13,15-pentaen-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C37H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHYXPLSMGZZANE-LEKCVVAFSA-N |
| Fcsp3 | 0.2972972972972973 |
| Logs | -4.494 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.138 |
| Compound Name | (1S,8R,9S,17R)-8,17-dihydroxy-12-methoxy-15-[2-(6-methoxy-4-oxochromen-2-yl)ethyl]-5-[2-(4-methoxyphenyl)ethyl]-6,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),4,11,13,15-pentaen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 638.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6482988638297895 |
| Inchi | InChI=1S/C37H34O10/c1-42-21-9-4-19(5-10-21)6-11-24-18-27(39)31-32-30-20(7-12-23-17-26(38)25-16-22(43-2)13-15-28(25)45-23)8-14-29(44-3)35(30)47-37(33(32)40)34(41)36(31)46-24/h4-5,8-10,13-18,32-34,37,40-41H,6-7,11-12H2,1-3H3/t32-,33+,34-,37-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@@H]4[C@@H]([C@H]3C5=C(C=CC(=C5O4)OC)CCC6=CC(=O)C7=C(O6)C=CC(=C7)OC)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients