dimethyl (1S,5R,17S)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.01,5.06,15.09,14.018,27.021,26]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate
PubChem CID: 14777446
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL2115880, InChI=1/C31H24O10/c1-30(2)31-21(29(36)41-30)17-18(27(34)37-3)22(32)13-9-5-7-11-15(13)24(17)39-26(31)20-19(28(35)38-4)23(33)14-10-6-8-12-16(14)25(20)40-31/h5-12,21,26,32-33H,1-4H3/t21-,26-,31-/m0/s1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CC4C5CCCCC5CCC4C2CC2C4CCCCC4CCC2C13 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COC=O)ccO)cccccc6cc%10[C@@H]Occccccc6ccc%10[C@@H][C@@]%14O%17)CC)C)OC5=O)))))))C=O)OC))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1OCC23OC4C5CCCCC5CCC4C2OC2C4CCCCC4CCC2C13 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | dimethyl (1S,5R,17S)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.01,5.06,15.09,14.018,27.021,26]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H24O10 |
| Scaffold Graph Node Bond Level | O=C1OCC23Oc4c(ccc5ccccc45)C2Oc2c(ccc4ccccc24)C13 |
| Inchi Key | XKMQEXKAMXHKQU-JPYDJGNCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | rubioncolin b |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O, cC(=O)OC, cO, cOC |
| Compound Name | dimethyl (1S,5R,17S)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.01,5.06,15.09,14.018,27.021,26]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate |
| Exact Mass | 556.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 556.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H24O10/c1-30(2)31-21(29(36)41-30)17-18(27(34)37-3)22(32)13-9-5-7-11-15(13)24(17)39-26(31)20-19(28(35)38-4)23(33)14-10-6-8-12-16(14)25(20)40-31/h5-12,21,26,32-33H,1-4H3/t21-,26-,31-/m0/s1 |
| Smiles | CC1([C@]23[C@@H](C4=C(C5=CC=CC=C5C(=C4C(=O)OC)O)O[C@H]2C6=C(O3)C7=CC=CC=C7C(=C6C(=O)OC)O)C(=O)O1)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Reference:The Ayurvedic Pharmacopoeia of India Part-1 Volume-9