(1S,2S,5R,6R,10S,11R,12S,14S)-5-[(2S,3R,5S)-5,6-dihydroxy-5,6-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-6,10-dimethylspiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2'-one
PubChem CID: 162919622
Connections displayed (default: 10).
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1S,2S,5R,6R,10S,11R,12S,14S)-5-[(2S,3R,5S)-5,6-dihydroxy-5,6-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-6,10-dimethylspiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C33H52O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQTHAYNKWCIXET-TWGFRICTSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.344 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.559 |
| Compound Name | (1S,2S,5R,6R,10S,11R,12S,14S)-5-[(2S,3R,5S)-5,6-dihydroxy-5,6-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-6,10-dimethylspiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 624.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.910061600000003 |
| Inchi | InChI=1S/C33H52O11/c1-15(20(13-32(6,40)30(3,4)39)41-29-26(38)25(37)24(36)21(14-34)42-29)18-7-8-19-23-17(9-11-31(18,19)5)16(2)33(28-27(23)43-28)12-10-22(35)44-33/h9,15-16,18-21,23-29,34,36-40H,7-8,10-14H2,1-6H3/t15-,16-,18+,19-,20+,21+,23+,24+,25-,26+,27-,28-,29+,31+,32-,33+/m0/s1 |
| Smiles | C[C@H]1C2=CC[C@]3([C@H]([C@@H]2[C@H]4[C@@H]([C@@]15CCC(=O)O5)O4)CC[C@@H]3[C@H](C)[C@@H](C[C@@](C)(C(C)(C)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients