(1S,3R,15R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
PubChem CID: 5319615
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3R,15R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 10.0 |
| Is Pains | False |
| Molecular Formula | C31H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEAWOMODYBIREN-RHUUZNRBSA-N |
| Fcsp3 | 0.9032258064516128 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1S,3R,15R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.386 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 438.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 438.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.523888000000001 |
| Inchi | InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-25H,3,9-19H2,1-2,4-8H3/t22?,23-,24?,25?,28?,29?,30-,31+/m1/s1 |
| Smiles | CC(C)C(=C)CCC(C)[C@H]1CCC2(C1(CC[C@]34C2CCC5[C@]3(C4)CCC(=O)C5(C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients