(1R,4S,9S,11R,12R,13S,15S,22R)-13-acetyl-22-hydroxy-5,5,16,16-tetramethyl-19-propan-2-yl-10,17-dioxaheptacyclo[11.7.2.19,12.01,12.04,9.011,15.011,18]tricos-18-en-20-one
PubChem CID: 155535857
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| Compound Synonyms | CHEMBL4472892 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4S,9S,11R,12R,13S,15S,22R)-13-acetyl-22-hydroxy-5,5,16,16-tetramethyl-19-propan-2-yl-10,17-dioxaheptacyclo[11.7.2.19,12.01,12.04,9.011,15.011,18]tricos-18-en-20-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C30H42O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXZWCTRZKAWIKE-KERNGSKHSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.41 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.945 |
| Compound Name | (1R,4S,9S,11R,12R,13S,15S,22R)-13-acetyl-22-hydroxy-5,5,16,16-tetramethyl-19-propan-2-yl-10,17-dioxaheptacyclo[11.7.2.19,12.01,12.04,9.011,15.011,18]tricos-18-en-20-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.170098200000002 |
| Inchi | InChI=1S/C30H42O5/c1-16(2)21-22(33)26-12-9-18-24(4,5)10-8-11-27(18)15-29(26)28(17(3)31,20(32)14-26)13-19-25(6,7)34-23(21)30(19,29)35-27/h16,18-20,32H,8-15H2,1-7H3/t18-,19-,20+,26-,27-,28+,29+,30-/m0/s1 |
| Smiles | CC(C)C1=C2[C@@]34[C@@H](C[C@@]5([C@]36C[C@@]7(O4)CCCC([C@@H]7CC[C@@]6(C1=O)C[C@H]5O)(C)C)C(=O)C)C(O2)(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Hydrangea (Plant) Rel Props:Source_db:cmaup_ingredients