methyl (2R,3R,4S)-2-[[(2S,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4-(hydroxymethyl)-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID: 162974342
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (2R,3R,4S)-2-[[(2S,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4-(hydroxymethyl)-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C38H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWSDPYIVNRLSIQ-ANRMJACDSA-N |
| Fcsp3 | 0.8421052631578947 |
| Rotatable Bond Count | 7.0 |
| Compound Name | methyl (2R,3R,4S)-2-[[(2S,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4-(hydroxymethyl)-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.403 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 674.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 674.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.850806400000003 |
| Inchi | InChI=1S/C38H58O10/c1-33(2)13-15-38(32(44)46-8)16-14-36(5)21(22(38)18-33)9-10-27-34(3)19-24(41)29(35(4,20-39)26(34)11-12-37(27,36)6)48-31-28(42)23(40)17-25(47-31)30(43)45-7/h9,17,22-24,26-29,31,39-42H,10-16,18-20H2,1-8H3/t22-,23-,24-,26+,27+,28+,29-,31-,34-,35-,36+,37+,38-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H](C=C(O6)C(=O)OC)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Sphaerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrina Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helichrysum Drakensbergense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Piper Divaricatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Prosopis Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prunus Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Richteria Pyrethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Santolina Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Satureja Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients