(1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aR,14bS)-10,11-dihydroxy-9-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 101995318
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aR,14bS)-10,11-dihydroxy-9-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C40H56O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFHPZWBRSMIKOC-SWUWCAIHSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.37 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.789 |
| Compound Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aR,14bS)-10,11-dihydroxy-9-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 664.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.267356000000001 |
| Inchi | InChI=1S/C40H56O8/c1-23-14-17-40(35(45)46)19-18-38(5)26(33(40)24(23)2)10-12-31-36(3)21-28(42)34(44)37(4,30(36)15-16-39(31,38)6)22-48-32(43)13-9-25-8-11-27(41)29(20-25)47-7/h8-11,13,20,23-24,28,30-31,33-34,41-42,44H,12,14-19,21-22H2,1-7H3,(H,45,46)/b13-9+/t23-,24+,28-,30-,31-,33+,34-,36+,37-,38-,39-,40+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Lucidusculum (Plant) Rel Props:Source_db:cmaup_ingredients