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

C41H46N2O19 — CID 139588900

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

(2R)-2-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid (PubChem CID 139588900) has the molecular formula C41H46N2O19 and a molecular weight of 870.81 g/mol. Its IUPAC name is (2R)-2-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
• PubChem CID: 139588900
• Molecular Formula: C41H46N2O19
• Molecular Weight: 870.81 g/mol
• Exact Mass: 870.27
• IUPAC Name: (2R)-2-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
• SMILES: CN[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@H]1C
• InChI: InChI=1S/C41H46N2O19/c1-11-6-18-24(31(50)21(11)38(55)43-12(2)39(56)57)23-16(9-17-25(32(23)51)28(47)15-7-14(58-5)8-19(45)22(15)27(17)46)29(48)36(18)61-41-35(54)37(26(42-4)13(3)59-41)62-40-34(53)33(52)30(49)20(10-44)60-40/h6-9,12-13,20,26,29-30,33-37,40-42,44-45,48-54H,10H2,1-5H3,(H,43,55)(H,56,57)/t12-,13+,20-,26+,29+,30+,33+,34+,35-,36-,37+,40+,41+/m1/s1
• InChIKey: GHJAVLVTKGUJCU-DCPRIWAJSA-N
• XLogP: -1.25
• TPSA: 340.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.81
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid (CID 139588900) is (2R)-2-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid is CN[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@H]1C.

What is the InChIKey of (2R)-2-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid?

The InChIKey is GHJAVLVTKGUJCU-DCPRIWAJSA-N. The full InChI is InChI=1S/C41H46N2O19/c1-11-6-18-24(31(50)21(11)38(55)43-12(2)39(56)57)23-16(9-17-25(32(23)51)28(47)15-7-14(58-5)8-19(45)22(15)27(17)46)29(48)36(18)61-41-35(54)37(26(42-4)13(3)59-41)62-40-34(53)33(52)30(49)20(10-44)60-40/h6-9,12-13,20,26,29-30,33-37,40-42,44-45,48-54H,10H2,1-5H3,(H,43,55)(H,56,57)/t12-,13+,20-,26+,29+,30+,33+,34+,35-,36-,37+,40+,41+/m1/s1.

What are the key properties of (2R)-2-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid?

(2R)-2-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid has a molecular weight of 870.81 g/mol, XLogP of -1.25, 10 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139588900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).