(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

C41H44N2O19 — CID 5479153

IUPAC(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
SMILESCOc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](C)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O
InChIInChI=1S/C41H44N2O19/c1-11-6-19-25(32(51)22(11)38(55)42-12(2)39(56)57)24-17(9-18-26(33(24)52)29(48)16-7-15(58-5)8-20(45)23(16)28(18)47)30(49)36(19)61-41-35(54)37(27(13(3)60-41)43-14(4)44)62-40-34(53)31(50)21(46)10-59-40/h6-9,12-13,21,27,30-31,34-37,40-41,45-46,49-54H,10H2,1-5H3,(H,42,55)(H,43,44)(H,56,57)/t12-,13-,21-,27+,30+,31+,34-,35-,36+,37+,40+,41+/m1/s1
InChIKeyLXWQNHNXQHWUOY-ZBLODRRLSA-N
MW868.80 g/mol
LogP-0.69
Rot. Bonds9

About (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid (PubChem CID 5479153) has the molecular formula C41H44N2O19 and a molecular weight of 868.80 g/mol. Its IUPAC name is (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
PubChem CID5479153
Molecular FormulaC41H44N2O19
Molecular Weight868.80 g/mol
Exact Mass868.25
IUPAC Name(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
SMILESCOc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](C)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O
InChIInChI=1S/C41H44N2O19/c1-11-6-19-25(32(51)22(11)38(55)42-12(2)39(56)57)24-17(9-18-26(33(24)52)29(48)16-7-15(58-5)8-20(45)23(16)28(18)47)30(49)36(19)61-41-35(54)37(27(13(3)60-41)43-14(4)44)62-40-34(53)31(50)21(46)10-59-40/h6-9,12-13,21,27,30-31,34-37,40-41,45-46,49-54H,10H2,1-5H3,(H,42,55)(H,43,44)(H,56,57)/t12-,13-,21-,27+,30+,31+,34-,35-,36+,37+,40+,41+/m1/s1
InChIKeyLXWQNHNXQHWUOY-ZBLODRRLSA-N
XLogP-0.69
TPSA337.63 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.80
LogP ≤ 5-0.69
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid (CID 5479153) is (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid is COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](C)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O.
What is the InChIKey of (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid?
The InChIKey is LXWQNHNXQHWUOY-ZBLODRRLSA-N. The full InChI is InChI=1S/C41H44N2O19/c1-11-6-19-25(32(51)22(11)38(55)42-12(2)39(56)57)24-17(9-18-26(33(24)52)29(48)16-7-15(58-5)8-20(45)23(16)28(18)47)30(49)36(19)61-41-35(54)37(27(13(3)60-41)43-14(4)44)62-40-34(53)31(50)21(46)10-59-40/h6-9,12-13,21,27,30-31,34-37,40-41,45-46,49-54H,10H2,1-5H3,(H,42,55)(H,43,44)(H,56,57)/t12-,13-,21-,27+,30+,31+,34-,35-,36+,37+,40+,41+/m1/s1.
What are the key properties of (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid?
(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid has a molecular weight of 868.80 g/mol, XLogP of -0.69, 9 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-acetamido-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 5479153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).