(1S,6R,7R,8R,12R,14R,18S,20S)-10-(1,2-dihydroxy-2-methylpropyl)-6,8,14,19,19-pentamethyl-11,23-dioxahexacyclo[18.2.1.01,18.03,15.06,14.07,12]tricos-3(15)-en-13-one
PubChem CID: 101593159
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,6R,7R,8R,12R,14R,18S,20S)-10-(1,2-dihydroxy-2-methylpropyl)-6,8,14,19,19-pentamethyl-11,23-dioxahexacyclo[18.2.1.01,18.03,15.06,14.07,12]tricos-3(15)-en-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TVWIFBVUGIGCLS-BLAAJRBRSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.142 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.36 |
| Compound Name | (1S,6R,7R,8R,12R,14R,18S,20S)-10-(1,2-dihydroxy-2-methylpropyl)-6,8,14,19,19-pentamethyl-11,23-dioxahexacyclo[18.2.1.01,18.03,15.06,14.07,12]tricos-3(15)-en-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.207696600000003 |
| Inchi | InChI=1S/C30H46O5/c1-16-14-19(24(31)27(4,5)33)34-23-22(16)28(6)12-10-17-15-30-13-11-21(35-30)26(2,3)20(30)9-8-18(17)29(28,7)25(23)32/h16,19-24,31,33H,8-15H2,1-7H3/t16-,19?,20+,21+,22+,23-,24?,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC(O[C@@H]2[C@H]1[C@]3(CCC4=C([C@@]3(C2=O)C)CC[C@@H]5[C@@]6(C4)CC[C@@H](C5(C)C)O6)C)C(C(C)(C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients