3beta-(alpha-L-Rhamnosyl-(1-2),beta-D-glucopyranosyl-(1-3)-beta-D-glucopyranosyl(beta-D-xylopyranosyl-(1-4)-alpha-L-rhamnopyranosyl-(1-2))-beta-D-glucopyranosyl)-25R-5alpha-spirostane
PubChem CID: 3083320
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| Compound Synonyms | 140400-46-0, 3beta-(alpha-L-Rhamnosyl-(1-2),beta-D-glucopyranosyl-(1-3)-beta-D-glucopyranosyl(beta-D-xylopyranosyl-(1-4)-alpha-L-rhamnopyranosyl-(1-2))-beta-D-glucopyranosyl)-25R-5alpha-spirostane, 2-[4,5-Dihydroxy-6-[5-hydroxy-4-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol, beta-D-Glucopyranoside, (3beta,5alpha,25R)-spirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-3)-O-(O-beta-D-xylopyranosyl-(1-4)-6-deoxy-alpha-L-mannopyranocyl-(1-2))-, beta-D-Glucopyranoside, (3beta,5alpha,25R)-spirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-3)-O-(O-beta-D-xylopyranosyl-(1-4)-6-deoxy-alpha-L-manopyranosyl-(1-2))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 453.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3C(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CCCC3CC3CCCC(CC4CCCCC4)C3CC3CCCCC3)CC2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6O))OCOCCO))CCC6OCOCC)CCC6O))O))O)))))))OCOCCCC6O))O))O)))))))O)))))))OCOCCO))CCC6O))O))OCOCC)CCC6O))O))O |
| Heavy Atom Count | 92.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3C(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCOC3OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2440.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-6-[5-hydroxy-4-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C62H102O30 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3C(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCOC3OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1 |
| Inchi Key | NAQDYYJRPQGJHX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | agaveside d |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | 3beta-(alpha-L-Rhamnosyl-(1-2),beta-D-glucopyranosyl-(1-3)-beta-D-glucopyranosyl(beta-D-xylopyranosyl-(1-4)-alpha-L-rhamnopyranosyl-(1-2))-beta-D-glucopyranosyl)-25R-5alpha-spirostane |
| Exact Mass | 1326.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1326.65 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1327.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 41.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C62H102O30/c1-22-9-14-62(80-20-22)23(2)36-32(92-62)16-30-28-8-7-26-15-27(10-12-60(26,5)29(28)11-13-61(30,36)6)83-58-52(91-57-48(78)44(74)49(35(19-65)86-57)87-55-46(76)42(72)37(67)24(3)81-55)51(41(71)33(17-63)84-58)89-59-53(90-56-47(77)43(73)38(68)25(4)82-56)50(40(70)34(18-64)85-59)88-54-45(75)39(69)31(66)21-79-54/h22-59,63-78H,7-21H2,1-6H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)C)O)O)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)C)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:9770972795006; ISBN:9788185042145