2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate

C96H83NO49 — CID 155491346

IUPAC2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
SMILESCCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C76H52O46.C20H31NO3/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26;1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h1-20,52,63-65,76-101H,21H2;5-7,10-11H,3-4,8-9,12-17H2,1-2H3/t52-,63-,64+,65-,76+;/m1./s1
InChIKeyLILZIIRVLKMYCP-HBNMXAOGSA-N
MW2034.68 g/mol
LogP8.24
Rot. Bonds31

About 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate

2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate (PubChem CID 155491346) has the molecular formula C96H83NO49 and a molecular weight of 2034.68 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
PubChem CID155491346
Molecular FormulaC96H83NO49
Molecular Weight2034.68 g/mol
Exact Mass2033.40
IUPAC Name2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
SMILESCCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C76H52O46.C20H31NO3/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26;1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h1-20,52,63-65,76-101H,21H2;5-7,10-11H,3-4,8-9,12-17H2,1-2H3/t52-,63-,64+,65-,76+;/m1./s1
InChIKeyLILZIIRVLKMYCP-HBNMXAOGSA-N
XLogP8.24
TPSA816.75 Ų
H-Bond Donors25
H-Bond Acceptors50
Rotatable Bonds31
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002034.68
LogP ≤ 58.24
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate with MolForge

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Related Compounds

[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-4,5,6-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyoxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
CID 160900281
CID 175827657
CID 175827657
[2,3-dihydroxy-5-[(2R,3R,4S,5R,6R)-2,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-3-yl]oxycarbonylphenyl] 3,5-dihydroxy-4-methylbenzoate
CID 158622616
[5-[5-[2,3-dihydroxy-5-[(2R,3R,4S,5R,6R)-2,4,5-tris[[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy]-6-[[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]oxan-3-yl]oxycarbonylphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate
CID 161007406
[2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate
CID 158531577
[2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate;methyl 3,5-dihydroxy-4-methylbenzoate
CID 163515145
[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 162366981
[(6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163901118
2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoic acid
CID 146471308
[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 18709973
[6-[[(2R,3R,4R,5S)-4,5-bis[[7-(2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy]-3-[7-(7-methyl-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxyoxolan-2-yl]methoxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-methyl-2,2-diphenyl-1,3-benzodioxole-5-carboxylate;[5-[2,3-dihydroxy-5-[[(2R,3R,4R,5R)-3,4,5-tris[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy]oxolan-2-yl]methoxycarbonyl]phenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate;7-(2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[(2R,3R,4R,5S)-3,4,5-tris[(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy]oxolan-2-yl]methyl 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
CID 164994980
sodium 2-[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]-3,4,5-trihydroxybenzoate
CID 146471307

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate (CID 155491346) is 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate is CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.
What is the InChIKey of 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate?
The InChIKey is LILZIIRVLKMYCP-HBNMXAOGSA-N. The full InChI is InChI=1S/C76H52O46.C20H31NO3/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26;1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h1-20,52,63-65,76-101H,21H2;5-7,10-11H,3-4,8-9,12-17H2,1-2H3/t52-,63-,64+,65-,76+;/m1./s1.
What are the key properties of 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate?
2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate has a molecular weight of 2034.68 g/mol, XLogP of 8.24, 31 rotatable bonds, 25 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 155491346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).