3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

C40H51NO23 — CID 58618564

IUPAC3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILESC[C@@H]1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)C(O)[C@@H]2O[C@H]2O[C@H](C)C(NC3C=C(CO)C(O)C(O)[C@H]3O)[C@H](O)C2O)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C40H51NO23/c1-11-23(41-16-5-14(9-42)25(48)30(53)26(16)49)28(51)32(55)39(59-11)63-36-21(10-58-38-33(56)29(52)24(47)12(2)60-38)62-40(34(57)31(36)54)64-37-27(50)22-19(46)7-15(43)8-20(22)61-35(37)13-3-4-17(44)18(45)6-13/h3-8,11-12,16,21,23-26,28-34,36,38-49,51-57H,9-10H2,1-2H3/t11-,12+,16?,21?,23?,24?,25?,26+,28+,29-,30?,31?,32?,33-,34-,36-,38?,39-,40?/m1/s1
InChIKeyYIRZQJNBEPTDQD-PVCSBQJUSA-N
MW913.83 g/mol
LogP-4.85
Rot. Bonds11

About 3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (PubChem CID 58618564) has the molecular formula C40H51NO23 and a molecular weight of 913.83 g/mol. Its IUPAC name is 3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
PubChem CID58618564
Molecular FormulaC40H51NO23
Molecular Weight913.83 g/mol
Exact Mass913.29
IUPAC Name3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILESC[C@@H]1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)C(O)[C@@H]2O[C@H]2O[C@H](C)C(NC3C=C(CO)C(O)C(O)[C@H]3O)[C@H](O)C2O)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C40H51NO23/c1-11-23(41-16-5-14(9-42)25(48)30(53)26(16)49)28(51)32(55)39(59-11)63-36-21(10-58-38-33(56)29(52)24(47)12(2)60-38)62-40(34(57)31(36)54)64-37-27(50)22-19(46)7-15(43)8-20(22)61-35(37)13-3-4-17(44)18(45)6-13/h3-8,11-12,16,21,23-26,28-34,36,38-49,51-57H,9-10H2,1-2H3/t11-,12+,16?,21?,23?,24?,25?,26+,28+,29-,30?,31?,32?,33-,34-,36-,38?,39-,40?/m1/s1
InChIKeyYIRZQJNBEPTDQD-PVCSBQJUSA-N
XLogP-4.85
TPSA401.07 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.83
LogP ≤ 5-4.85
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
The IUPAC name of 3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (CID 58618564) is 3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.
What is the SMILES notation for 3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
The canonical SMILES for 3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is C[C@@H]1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)C(O)[C@@H]2O[C@H]2O[C@H](C)C(NC3C=C(CO)C(O)C(O)[C@H]3O)[C@H](O)C2O)[C@H](O)[C@H](O)C1O.
What is the InChIKey of 3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
The InChIKey is YIRZQJNBEPTDQD-PVCSBQJUSA-N. The full InChI is InChI=1S/C40H51NO23/c1-11-23(41-16-5-14(9-42)25(48)30(53)26(16)49)28(51)32(55)39(59-11)63-36-21(10-58-38-33(56)29(52)24(47)12(2)60-38)62-40(34(57)31(36)54)64-37-27(50)22-19(46)7-15(43)8-20(22)61-35(37)13-3-4-17(44)18(45)6-13/h3-8,11-12,16,21,23-26,28-34,36,38-49,51-57H,9-10H2,1-2H3/t11-,12+,16?,21?,23?,24?,25?,26+,28+,29-,30?,31?,32?,33-,34-,36-,38?,39-,40?/m1/s1.
What are the key properties of 3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one has a molecular weight of 913.83 g/mol, XLogP of -4.85, 11 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-5-[(2R,4S,6R)-3,4-dihydroxy-6-methyl-5-[[(6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-[[(3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 58618564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).