(2'R,4aS,4bS,5S,7R,8S,8aS,10aR)-2'-ethyl-5-hydroxy-1,1,4a,8,8a-pentamethyl-2'-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]spiro[4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-7,3'-oxirane]-2-one
PubChem CID: 162828631
Connections displayed (default: 10).
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| Topological Polar Surface Area | 111.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2'R,4aS,4bS,5S,7R,8S,8aS,10aR)-2'-ethyl-5-hydroxy-1,1,4a,8,8a-pentamethyl-2'-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]spiro[4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-7,3'-oxirane]-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C30H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVRMXDLCKCNYAG-VFYFRBFKSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -3.804 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.462 |
| Compound Name | (2'R,4aS,4bS,5S,7R,8S,8aS,10aR)-2'-ethyl-5-hydroxy-1,1,4a,8,8a-pentamethyl-2'-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]spiro[4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthrene-7,3'-oxirane]-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 508.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.174888000000002 |
| Inchi | InChI=1S/C30H52O6/c1-10-29(17(2)15-19(31)24(34)26(6,7)35)30(36-29)16-20(32)23-27(8,18(30)3)13-11-21-25(4,5)22(33)12-14-28(21,23)9/h17-21,23-24,31-32,34-35H,10-16H2,1-9H3/t17-,18+,19+,20+,21+,23-,24-,27-,28+,29-,30-/m1/s1 |
| Smiles | CC[C@]1([C@@]2(O1)C[C@@H]([C@@H]3[C@@]([C@@H]2C)(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)O)[C@H](C)C[C@@H]([C@H](C(C)(C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients