(1'S,2'S,4S,4'S,5'R,6'R,9'S,11'S,14'R,15'S,18'S,23'S)-9'-hydroxy-2,2,6',14',15'-pentamethyl-21'-methylidenespiro[1,3-dioxolane-4,10'-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane]-25'-one
PubChem CID: 162881953
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1'S,2'S,4S,4'S,5'R,6'R,9'S,11'S,14'R,15'S,18'S,23'S)-9'-hydroxy-2,2,6',14',15'-pentamethyl-21'-methylidenespiro[1,3-dioxolane-4,10'-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane]-25'-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C31H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCWFZJRAFMGHGU-QHXIPQAISA-N |
| Fcsp3 | 0.9032258064516128 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1'S,2'S,4S,4'S,5'R,6'R,9'S,11'S,14'R,15'S,18'S,23'S)-9'-hydroxy-2,2,6',14',15'-pentamethyl-21'-methylidenespiro[1,3-dioxolane-4,10'-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane]-25'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.314 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 512.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.576459400000001 |
| Inchi | InChI=1S/C31H44O6/c1-17-7-12-29-14-13-28(6)27(5)11-8-18-26(4,10-9-20(32)30(18)16-34-25(2,3)37-30)22(27)21-23(35-21)31(28,19(29)15-17)36-24(29)33/h18-23,32H,1,7-16H2,2-6H3/t18-,19-,20-,21-,22+,23-,26-,27+,28-,29-,30+,31+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@]3([C@H]1CC[C@@]4([C@@H]2[C@H]5[C@H](O5)[C@@]67[C@]4(CC[C@@]8([C@@H]6CC(=C)CC8)C(=O)O7)C)C)COC(O3)(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients