(1S,2S,4S,5R,6S,8R,9R,10R,11R,14R,15S,18S,23R)-8,9-dihydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
PubChem CID: 137633105
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4068617 |
|---|---|
| Topological Polar Surface Area | 99.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,4S,5R,6S,8R,9R,10R,11R,14R,15S,18S,23R)-8,9-dihydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBHMCGDZOXUNFU-ZSUNUFJPSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -5.134 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.527 |
| Compound Name | (1S,2S,4S,5R,6S,8R,9R,10R,11R,14R,15S,18S,23R)-8,9-dihydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.914690400000001 |
| Inchi | InChI=1S/C30H46O6/c1-24(2)9-11-29-12-10-28(6)27(5)8-7-17-25(3,13-16(32)21(33)26(17,4)15-31)20(27)19-22(35-19)30(28,18(29)14-24)36-23(29)34/h16-22,31-33H,7-15H2,1-6H3/t16-,17-,18-,19+,20-,21+,22+,25+,26+,27-,28+,29+,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1[C@H]4[C@H](O4)[C@@]56[C@]2(CC[C@@]7([C@H]5CC(CC7)(C)C)C(=O)O6)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Nervosum (Plant) Rel Props:Source_db:cmaup_ingredients