(2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]
PubChem CID: 5317405
Connections displayed (default: 10).
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| Topological Polar Surface Area | 18.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane] |
| Prediction Hob | 0.0 |
| Xlogp | 12.7 |
| Molecular Formula | C40H64O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHEVLQYOSGCRMM-JQVUJYARSA-N |
| Fcsp3 | 1.0 |
| Logs | -7.93 |
| Rotatable Bond Count | 1.0 |
| Logd | 6.366 |
| Compound Name | (2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.491 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.491 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 576.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.333190000000002 |
| Inchi | InChI=1S/C40H64O2/c1-34(2)15-7-17-36(5)29(34)13-19-38-21-26(9-11-31(36)38)28(23-38)33-41-25-40(42-33)24-39-20-14-30-35(3,4)16-8-18-37(30,6)32(39)12-10-27(40)22-39/h26-33H,7-25H2,1-6H3/t26?,27?,28-,29?,30?,31?,32?,33+,36-,37-,38?,39?,40+/m1/s1 |
| Smiles | C[C@@]12CCCC(C1CCC34C2CCC(C3)[C@@H](C4)[C@H]5OC[C@@]6(O5)CC78CCC9[C@](C7CCC6C8)(CCCC9(C)C)C)(C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ebeiensis (Plant) Rel Props:Source_db:cmaup_ingredients