(2R,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid
PubChem CID: 15489373
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C30H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKMLEGOSPFCTKS-WSIUABDISA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (2R,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.314 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 500.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.323092000000003 |
| Inchi | InChI=1S/C30H44O6/c1-16-9-12-30(25(35)36)14-13-27(4)18(22(30)17(16)2)7-8-20-26(3)15-19(31)23(32)29(6,24(33)34)21(26)10-11-28(20,27)5/h7,19-23,31-32H,8-15H2,1-6H3,(H,33,34)(H,35,36)/t19-,20-,21-,22+,23+,26-,27-,28-,29+,30+/m1/s1 |
| Smiles | CC1=C([C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CC1)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)C(=O)O)O)O)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Chroosepalus (Plant) Rel Props:Source_db:cmaup_ingredients