[(3S,4R,6S)-6-[(2S,4S,5R)-2-[2-[3,5-dihydroxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C47H54O29 — CID 153461690

About [(3S,4R,6S)-6-[(2S,4S,5R)-2-[2-[3,5-dihydroxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(3S,4R,6S)-6-[(2S,4S,5R)-2-[2-[3,5-dihydroxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 153461690) has the molecular formula C47H54O29 and a molecular weight of 1082.92 g/mol. Its IUPAC name is [(3S,4R,6S)-6-[(2S,4S,5R)-2-[2-[3,5-dihydroxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(3S,4R,6S)-6-[(2S,4S,5R)-2-[2-[3,5-dihydroxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 153461690
• Molecular Formula: C47H54O29
• Molecular Weight: 1082.92 g/mol
• Exact Mass: 1082.28
• IUPAC Name: [(3S,4R,6S)-6-[(2S,4S,5R)-2-[2-[3,5-dihydroxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CC1O[C@@H](Oc2c(-c3cc(O)c(O[C@@H]4OC[C@@H](O)[C@@H](O)C4O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O[C@@H]2OC(COC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H](O)C2O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)C(O)[C@H]1O
• InChI: InChI=1S/C47H54O29/c1-14-29(57)35(63)42(76-47-43(75-45-38(66)34(62)31(59)25(11-48)71-45)36(64)32(60)26(72-47)13-67-27(56)5-3-15-2-4-18(50)19(51)6-15)46(69-14)74-41-33(61)28-20(52)9-17(49)10-24(28)70-39(41)16-7-21(53)40(22(54)8-16)73-44-37(65)30(58)23(55)12-68-44/h2-10,14,23,25-26,29-32,34-38,42-55,57-60,62-66H,11-13H2,1H3/b5-3+/t14?,23-,25?,26?,29+,30-,31-,32-,34-,35?,36-,37?,38?,42?,43?,44+,45+,46+,47+/m1/s1
• InChIKey: ZAPQSVSLTNXPNJ-WWPVYVMXSA-N
• XLogP: -4.37
• TPSA: 474.26 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.92
LogP ≤ 5	-4.37
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-6-[(2S,4S,5R)-2-[2-[3,5-dihydroxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(3S,4R,6S)-6-[(2S,4S,5R)-2-[2-[3,5-dihydroxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 153461690) is [(3S,4R,6S)-6-[(2S,4S,5R)-2-[2-[3,5-dihydroxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(3S,4R,6S)-6-[(2S,4S,5R)-2-[2-[3,5-dihydroxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(3S,4R,6S)-6-[(2S,4S,5R)-2-[2-[3,5-dihydroxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CC1O[C@@H](Oc2c(-c3cc(O)c(O[C@@H]4OC[C@@H](O)[C@@H](O)C4O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O[C@@H]2OC(COC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H](O)C2O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)C(O)[C@H]1O.

What is the InChIKey of [(3S,4R,6S)-6-[(2S,4S,5R)-2-[2-[3,5-dihydroxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is ZAPQSVSLTNXPNJ-WWPVYVMXSA-N. The full InChI is InChI=1S/C47H54O29/c1-14-29(57)35(63)42(76-47-43(75-45-38(66)34(62)31(59)25(11-48)71-45)36(64)32(60)26(72-47)13-67-27(56)5-3-15-2-4-18(50)19(51)6-15)46(69-14)74-41-33(61)28-20(52)9-17(49)10-24(28)70-39(41)16-7-21(53)40(22(54)8-16)73-44-37(65)30(58)23(55)12-68-44/h2-10,14,23,25-26,29-32,34-38,42-55,57-60,62-66H,11-13H2,1H3/b5-3+/t14?,23-,25?,26?,29+,30-,31-,32-,34-,35?,36-,37?,38?,42?,43?,44+,45+,46+,47+/m1/s1.

What are the key properties of [(3S,4R,6S)-6-[(2S,4S,5R)-2-[2-[3,5-dihydroxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(3S,4R,6S)-6-[(2S,4S,5R)-2-[2-[3,5-dihydroxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 1082.92 g/mol, XLogP of -4.37, 14 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,6S)-6-[(2S,4S,5R)-2-[2-[3,5-dihydroxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 153461690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).