[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate

C44H41NO16 — CID 52940740

IUPAC[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate
SMILESCOc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(Nc1ccc(OC4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)cc1)=CC3=O)C2=O
InChIInChI=1S/C44H41NO16/c1-19-13-28-36(33(14-19)54-7)32(51)16-29(38(28)52)35-20(2)15-27-31(50)17-30(39(53)37(27)41(35)55-8)45-25-9-11-26(12-10-25)60-44-43(59-24(6)49)42(58-23(5)48)40(57-22(4)47)34(61-44)18-56-21(3)46/h9-17,34,40,42-45H,18H2,1-8H3/t34-,40-,42+,43+,44?/m1/s1
InChIKeyASKGLRCWOWZFIE-RSGPVIHTSA-N
MW839.80 g/mol
LogP4.62
Rot. Bonds12

About [(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 52940740) has the molecular formula C44H41NO16 and a molecular weight of 839.80 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate
PubChem CID52940740
Molecular FormulaC44H41NO16
Molecular Weight839.80 g/mol
Exact Mass839.24
IUPAC Name[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate
SMILESCOc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(Nc1ccc(OC4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)cc1)=CC3=O)C2=O
InChIInChI=1S/C44H41NO16/c1-19-13-28-36(33(14-19)54-7)32(51)16-29(38(28)52)35-20(2)15-27-31(50)17-30(39(53)37(27)41(35)55-8)45-25-9-11-26(12-10-25)60-44-43(59-24(6)49)42(58-23(5)48)40(57-22(4)47)34(61-44)18-56-21(3)46/h9-17,34,40,42-45H,18H2,1-8H3/t34-,40-,42+,43+,44?/m1/s1
InChIKeyASKGLRCWOWZFIE-RSGPVIHTSA-N
XLogP4.62
TPSA222.43 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.80
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 3700096
[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate (CID 52940740) is [(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate is COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(Nc1ccc(OC4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)cc1)=CC3=O)C2=O.
What is the InChIKey of [(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is ASKGLRCWOWZFIE-RSGPVIHTSA-N. The full InChI is InChI=1S/C44H41NO16/c1-19-13-28-36(33(14-19)54-7)32(51)16-29(38(28)52)35-20(2)15-27-31(50)17-30(39(53)37(27)41(35)55-8)45-25-9-11-26(12-10-25)60-44-43(59-24(6)49)42(58-23(5)48)40(57-22(4)47)34(61-44)18-56-21(3)46/h9-17,34,40,42-45H,18H2,1-8H3/t34-,40-,42+,43+,44?/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 839.80 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-[4-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 52940740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).