methyl (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11S,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
PubChem CID: 16723827
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 974.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11S,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C29H43NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WPMPQHGQKMKABD-KIFCXFACSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -4.873 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.55 |
| Compound Name | methyl (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11S,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 485.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 485.314 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 485.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.445323000000002 |
| Inchi | InChI=1S/C29H43NO5/c1-15-12-22-25(30(14-15)27(33)34-5)17(3)29(35-22)11-9-20-21-7-6-18-13-19(31)8-10-28(18,4)24(21)26(32)23(20)16(29)2/h6,15,17,19-22,24-26,31-32H,7-14H2,1-5H3/t15-,17+,19-,20-,21-,22+,24+,25-,26+,28-,29-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5[C@@H](C4=C3C)O)C)O)C)N(C1)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients