(2S)-2-[(1R)-1-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid
PubChem CID: 15729351
Connections displayed (default: 10).
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| Topological Polar Surface Area | 209.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S)-2-[(1R)-1-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C44H66O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACYBBNUXUYWVJR-ASCWMMEDSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.321 |
| Rotatable Bond Count | 21.0 |
| Logd | 3.653 |
| Compound Name | (2S)-2-[(1R)-1-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 818.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 818.445 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 819.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.7527876000000004 |
| Inchi | InChI=1S/C44H66O14/c1-25-12-14-31-41(3,4)16-10-18-43(31,6)29(25)22-57-36(40(53)55-9)28(21-34(47)48)38(51)58-24-42(5)17-11-19-44(7)30(26(2)13-15-32(42)44)23-56-35(39(52)54-8)27(37(49)50)20-33(45)46/h27-32,35-36H,1-2,10-24H2,3-9H3,(H,45,46)(H,47,48)(H,49,50)/t27-,28-,29-,30-,31-,32-,35+,36+,42-,43+,44+/m0/s1 |
| Smiles | C[C@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CO[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)OC)C)COC(=O)[C@@H](CC(=O)O)[C@H](C(=O)OC)OC[C@H]3C(=C)CC[C@@H]4[C@@]3(CCCC4(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients