CID 195781
PubChem CID: 195781
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| Compound Synonyms | 135010-58-1, 3-(alpha-Rhamnopyranopyranosyl-(1-2)-beta-glucopyranosyl-(1-3)-beta-glucopyranosyl-(beta-xylopyranosyl-(1-4)-alpha-rhamnopyranosyl-(1-2))-beta-glucopyranosyl)-2-hydroxy-5-alpha-spirostane, 2-[2-[5-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 473.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3C(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CCCC3CC3CCCC(CC4CCCCC4)C3CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OCCOCOCCCCCCCC6CC%10O)))C))CCCC6CCC5CCO5)CCCCO6))C)))))C))))))C))))))))))))CCC6O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))OCOCCO))CCC6O))O))O)))))))O)))))))OCOCC)CCC6O))OCOCCCC6O))O))O)))))))O |
| Heavy Atom Count | 93.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3C(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCOC3OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2480.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[5-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C62H102O31 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCOC(OC3C(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCOC3OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C2)OC1 |
| Inchi Key | CKIHADOGTATGRK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | agaveside c |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | CID 195781 |
| Exact Mass | 1342.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1342.64 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1343.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 42.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C62H102O31/c1-21-9-12-62(81-19-21)22(2)36-32(93-62)14-28-26-8-7-25-13-31(29(66)15-61(25,6)27(26)10-11-60(28,36)5)84-58-52(92-57-48(79)49(38(69)24(4)83-57)88-54-45(76)39(70)30(67)20-80-54)51(42(73)34(17-64)86-58)90-59-53(91-55-46(77)43(74)37(68)23(3)82-55)50(41(72)35(18-65)87-59)89-56-47(78)44(75)40(71)33(16-63)85-56/h21-59,63-79H,7-20H2,1-6H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)C)O)O)O)OC2C(C(C(C(O2)C)O)OC2C(C(C(CO2)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 Agave Cantala (Plant) Rel Props:Reference:ISBN:9788185042145