2-[(1S,5R,9S,10S,13R,17R,18S,22S,26S,27S,30S,34R)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.05,34.013,18.017,22]tetratriacontan-9-yl]acetic acid
PubChem CID: 162945659
Connections displayed (default: 10).
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| Topological Polar Surface Area | 198.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 2-[(1S,5R,9S,10S,13R,17R,18S,22S,26S,27S,30S,34R)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.05,34.013,18.017,22]tetratriacontan-9-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C44H64O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXFMLGZWGZNFCM-TWRAJMBVSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -5.159 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.381 |
| Compound Name | 2-[(1S,5R,9S,10S,13R,17R,18S,22S,26S,27S,30S,34R)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.05,34.013,18.017,22]tetratriacontan-9-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 816.43 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 816.43 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 817.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.2076884 |
| Inchi | InChI=1S/C44H64O14/c1-25-11-13-31-41(3)15-9-17-43(31,5)29(25)21-55-35(39(51)53-7)27(19-33(45)46)37(49)58-24-42(4)16-10-18-44(6)30(26(2)12-14-32(42)44)22-56-36(40(52)54-8)28(20-34(47)48)38(50)57-23-41/h27-32,35-36H,1-2,9-24H2,3-8H3,(H,45,46)(H,47,48)/t27-,28-,29-,30+,31-,32-,35-,36-,41-,42+,43+,44+/m0/s1 |
| Smiles | C[C@]12CCC[C@]3([C@H]1CCC(=C)[C@H]3CO[C@@H]([C@@H](C(=O)OC[C@@]4(CCC[C@]5([C@H]4CCC(=C)[C@@H]5CO[C@@H]([C@@H](C(=O)OC2)CC(=O)O)C(=O)OC)C)C)CC(=O)O)C(=O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients