kallstroemin D
PubChem CID: 73754998
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| Compound Synonyms | kallstroemin D, GTPL843 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 295.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2(CC3CCCCC3CCC3CCCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C3)CCCCC2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | CCCCCOC6))OCCC5C))CCC5)CCC=CCC6CC%10)))C)CCCC6)OCOCCOCOCC)CCC6OCCCO)CCO6)C))O))))OCOCC)CCC6O))O))O)))))))))O))O)))))))CCC6O))O))O)))))))))))))))C |
| Heavy Atom Count | 71.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2(OC3CCCOC3OCC3CCCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)O3)CCCCO2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H82O20 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCC(COC4OCCCC4OC4(OC5CCCCO5)CCCCO4)O3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Inchi Key | JXANHBVHGVNOQZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | kallstroemin d |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)(C)OC, COC(C)OC, COC(C)OC(C)(OC)OC |
| Compound Name | kallstroemin D |
| Exact Mass | 1014.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1014.54 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1015.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C51H82O20/c1-21-10-15-50(63-19-21)22(2)34-32(69-50)17-30-28-9-8-26-16-27(11-13-48(26,6)29(28)12-14-49(30,34)7)66-45-42(60)40(58)38(56)33(67-45)20-62-47-44(41(59)37(55)24(4)65-47)70-51(18-31(52)35(53)25(5)68-51)71-46-43(61)39(57)36(54)23(3)64-46/h8,21-25,27-47,52-61H,9-20H2,1-7H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)OC9(CC(C(C(O9)C)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)OC1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Kallstroemia Pubescens (Plant) Rel Props:Reference:ISBN:9770972795006