(17S)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-11-(3-methylbut-2-enyl)-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4,6,10,12,20,22-octaen-14-one
PubChem CID: 162905891
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (17S)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-11-(3-methylbut-2-enyl)-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4,6,10,12,20,22-octaen-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKWNQOINHKVKOT-KRWDZBQOSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -1.866 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.341 |
| Compound Name | (17S)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-11-(3-methylbut-2-enyl)-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4,6,10,12,20,22-octaen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.747490600000002 |
| Inchi | InChI=1S/C30H30O7/c1-13(2)7-8-14-23(33)22-24(34)16-11-17-20-21(18(31)12-19(32)28(20)37-30(17,5)6)27(16)35-26(22)15-9-10-29(3,4)36-25(14)15/h7,9-10,12,17,31-33H,8,11H2,1-6H3/t17-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(O3)C5=C6[C@H](C4)C(OC6=C(C=C5O)O)(C)C)C=CC(O2)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysosplenium Grayanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ixora Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients