(1S,2R,4S,5'S,6R,7S,8R,9S,12R,13S,15S,16S,18R)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
PubChem CID: 162975849
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,4S,5'S,6R,7S,8R,9S,12R,13S,15S,16S,18R)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C27H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQTHMXQOIPMBIV-KVIGOGPASA-N |
| Fcsp3 | 1.0 |
| Logs | -4.445 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.035 |
| Compound Name | (1S,2R,4S,5'S,6R,7S,8R,9S,12R,13S,15S,16S,18R)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 448.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.264592800000002 |
| Inchi | InChI=1S/C27H44O5/c1-15-24-23(32-27(15)9-6-16(13-28)14-31-27)11-20-18-5-4-17-10-21(29)22(30)12-26(17,3)19(18)7-8-25(20,24)2/h15-24,28-30H,4-14H2,1-3H3/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@]2(CC[C@@H]4[C@@H]3CC[C@H]5[C@@]4(C[C@@H]([C@H](C5)O)O)C)C)O[C@]16CC[C@H](CO6)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients