[3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C75H77O35+ — CID 163162727

About [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163162727) has the molecular formula C75H77O35+ and a molecular weight of 1538.41 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163162727
• Molecular Formula: C75H77O35+
• Molecular Weight: 1538.41 g/mol
• Exact Mass: 1537.42
• IUPAC Name: [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2=Cc3c(O)cc(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)cc3[OH+]C2c2cc(OC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)c(O)c(OC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)c2)C(O)C(O)C1O
• InChI: InChI=1S/C75H76O35/c76-39-13-1-34(2-14-39)9-21-54(81)98-30-50-59(86)63(90)67(94)72(107-50)102-43-27-45(80)44-29-49(106-75-70(97)66(93)62(89)53(110-75)33-101-57(84)24-12-37-7-19-42(79)20-8-37)71(103-46(44)28-43)38-25-47(104-73-68(95)64(91)60(87)51(108-73)31-99-55(82)22-10-35-3-15-40(77)16-4-35)58(85)48(26-38)105-74-69(96)65(92)61(88)52(109-74)32-100-56(83)23-11-36-5-17-41(78)18-6-36/h1-29,50-53,59-80,85-97H,30-33H2/p+1
• InChIKey: ROFLUYMJCZXZIF-UHFFFAOYSA-O
• XLogP: -0.33
• TPSA: 555.98 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.41
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 163162727) is [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2=Cc3c(O)cc(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)cc3[OH+]C2c2cc(OC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)c(O)c(OC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)c2)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is ROFLUYMJCZXZIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C75H76O35/c76-39-13-1-34(2-14-39)9-21-54(81)98-30-50-59(86)63(90)67(94)72(107-50)102-43-27-45(80)44-29-49(106-75-70(97)66(93)62(89)53(110-75)33-101-57(84)24-12-37-7-19-42(79)20-8-37)71(103-46(44)28-43)38-25-47(104-73-68(95)64(91)60(87)51(108-73)31-99-55(82)22-10-35-3-15-40(77)16-4-35)58(85)48(26-38)105-74-69(96)65(92)61(88)52(109-74)32-100-56(83)23-11-36-5-17-41(78)18-6-36/h1-29,50-53,59-80,85-97H,30-33H2/p+1.

What are the key properties of [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

[3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 1538.41 g/mol, XLogP of -0.33, 25 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163162727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).