(1R,4R,4'R,5'S,6R,6'S,8R,10E,13R,14E,16Z,20R,21S,24S)-4',21,24-trihydroxy-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,18-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
PubChem CID: 163040010
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4R,4'R,5'S,6R,6'S,8R,10E,13R,14E,16Z,20R,21S,24S)-4',21,24-trihydroxy-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,18-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C36H52O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTNIBESDCOWAIO-HUNAXSKASA-N |
| Fcsp3 | 0.6944444444444444 |
| Logs | -5.668 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.38 |
| Compound Name | (1R,4R,4'R,5'S,6R,6'S,8R,10E,13R,14E,16Z,20R,21S,24S)-4',21,24-trihydroxy-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,18-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 612.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -6.443184800000003 |
| Inchi | InChI=1S/C36H52O8/c1-20(2)13-24(6)33-25(7)30(37)18-35(44-33)17-27-16-26(43-35)12-11-22(4)14-21(3)9-8-10-31-36(40)28(34(39)42-27)15-23(5)32(38)29(36)19-41-31/h8-11,13,15,20-21,25-30,32-33,37-38,40H,12,14,16-19H2,1-7H3/b9-8+,22-11+,24-13+,31-10-/t21-,25-,26+,27+,28-,29+,30+,32+,33+,35-,36+/m0/s1 |
| Smiles | C[C@@H]\1C/C(=C/C[C@@H]2C[C@H](C[C@@]3(O2)C[C@H]([C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)O)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/OC5)O)O)C)/C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedyotis Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients