(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[[(2S)-2-aminopropanoyl]-methylamino]-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

C43H49N3O19 — CID 10079456

About (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[[(2S)-2-aminopropanoyl]-methylamino]-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-[[(2S)-2-aminopropanoyl]-methylamino]-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 10079456) has the molecular formula C43H49N3O19 and a molecular weight of 911.87 g/mol. Its IUPAC name is (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[[(2S)-2-aminopropanoyl]-methylamino]-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-[[(2S)-2-aminopropanoyl]-methylamino]-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: 10079456
• Molecular Formula: C43H49N3O19
• Molecular Weight: 911.87 g/mol
• Exact Mass: 911.30
• IUPAC Name: (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[[(2S)-2-aminopropanoyl]-methylamino]-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
• SMILES: 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](N(C)C(=O)[C@H](C)N)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)C4O)[C@H]1O)[C@H]3O)C2=O
• InChI: InChI=1S/C43H49N3O19/c1-12-7-20-26(33(53)23(12)39(57)45-14(3)41(59)60)25-18(10-19-27(34(25)54)30(50)17-8-16(61-6)9-21(47)24(17)29(19)49)31(51)37(20)64-43-36(56)38(65-42-35(55)32(52)22(48)11-62-42)28(15(4)63-43)46(5)40(58)13(2)44/h7-10,13-15,22,28,31-32,35-38,42-43,47-48,51-56H,11,44H2,1-6H3,(H,45,57)(H,59,60)/t13-,14+,15+,22+,28-,31-,32-,35?,36+,37-,38-,42-,43-/m0/s1
• InChIKey: NYELFNUPIOAHTJ-KWNWDHNQSA-N
• XLogP: -1.03
• TPSA: 354.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.87
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	11
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-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[[(2S)-2-aminopropanoyl]-methylamino]-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-[[(2S)-2-aminopropanoyl]-methylamino]-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 10079456) is (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[[(2S)-2-aminopropanoyl]-methylamino]-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-[[(2S)-2-aminopropanoyl]-methylamino]-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-[[(2S)-2-aminopropanoyl]-methylamino]-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](N(C)C(=O)[C@H](C)N)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)C4O)[C@H]1O)[C@H]3O)C2=O.

What is the InChIKey of (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[[(2S)-2-aminopropanoyl]-methylamino]-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 NYELFNUPIOAHTJ-KWNWDHNQSA-N. The full InChI is InChI=1S/C43H49N3O19/c1-12-7-20-26(33(53)23(12)39(57)45-14(3)41(59)60)25-18(10-19-27(34(25)54)30(50)17-8-16(61-6)9-21(47)24(17)29(19)49)31(51)37(20)64-43-36(56)38(65-42-35(55)32(52)22(48)11-62-42)28(15(4)63-43)46(5)40(58)13(2)44/h7-10,13-15,22,28,31-32,35-38,42-43,47-48,51-56H,11,44H2,1-6H3,(H,45,57)(H,59,60)/t13-,14+,15+,22+,28-,31-,32-,35?,36+,37-,38-,42-,43-/m0/s1.

What are the key properties of (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[[(2S)-2-aminopropanoyl]-methylamino]-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-[[(2S)-2-aminopropanoyl]-methylamino]-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 911.87 g/mol, XLogP of -1.03, 10 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[[(2S)-2-aminopropanoyl]-methylamino]-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 10079456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).