13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
PubChem CID: 200662
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| Compound Synonyms | Senegenin, 2469-34-3, 13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid, 12-(Chloromethyl)-2b,3b-dihydroxy-27, BCP31151, NSC75827, NSC-75827, AKOS015896736, CID 200662, DB-050150, 12-(Chloromethyl)-2,3-dihydroxy-27-norolean-13-ene-23,28-dioic acid |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 5.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Hydroxysteroids |
| Molecular Formula | C30H45ClO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWHJIJJSDGEHNS-UHFFFAOYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.814 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.252 |
| Synonyms | 13-(Chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-4,8a-dicarboxylate, Tenuigenin, 12-(Chloromethyl)-2b,3b-dihydroxy-27 |
| Compound Name | 13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.29 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 537.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -6.197849400000001 |
| Inchi | InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37) |
| Smiles | CC1(CCC2(CCC3=C(C2C1)C(CC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)CCl)C(=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 12-hydroxysteroids |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all