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

C48H51N3O20 — CID 10463670

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

(2R)-3-amino-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 10463670) has the molecular formula C48H51N3O20 and a molecular weight of 989.94 g/mol. Its IUPAC name is (2R)-3-amino-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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)-3-amino-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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: 10463670
• Molecular Formula: C48H51N3O20
• Molecular Weight: 989.94 g/mol
• Exact Mass: 989.31
• IUPAC Name: (2R)-3-amino-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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](CN)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](N(C)C(=O)OCc4ccccc4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O
• InChI: InChI=1S/C48H51N3O20/c1-17-10-24-31(38(58)28(17)44(62)50-25(14-49)45(63)64)30-22(13-23-32(39(30)59)35(55)21-11-20(66-4)12-26(52)29(21)34(23)54)36(56)42(24)70-47-41(61)43(71-46-40(60)37(57)27(53)16-67-46)33(18(2)69-47)51(3)48(65)68-15-19-8-6-5-7-9-19/h5-13,18,25,27,33,36-37,40-43,46-47,52-53,56-61H,14-16,49H2,1-4H3,(H,50,62)(H,63,64)/t18-,25-,27-,33+,36+,37+,40-,41-,42+,43+,46+,47+/m1/s1
• InChIKey: AYCRXBALYJNOSL-NVMHCXOASA-N
• XLogP: 0.38
• TPSA: 364.09 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.94
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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)-3-amino-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid (CID 10463670) is (2R)-3-amino-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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)-3-amino-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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)-3-amino-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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](CN)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](N(C)C(=O)OCc4ccccc4)[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)-3-amino-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 AYCRXBALYJNOSL-NVMHCXOASA-N. The full InChI is InChI=1S/C48H51N3O20/c1-17-10-24-31(38(58)28(17)44(62)50-25(14-49)45(63)64)30-22(13-23-32(39(30)59)35(55)21-11-20(66-4)12-26(52)29(21)34(23)54)36(56)42(24)70-47-41(61)43(71-46-40(60)37(57)27(53)16-67-46)33(18(2)69-47)51(3)48(65)68-15-19-8-6-5-7-9-19/h5-13,18,25,27,33,36-37,40-43,46-47,52-53,56-61H,14-16,49H2,1-4H3,(H,50,62)(H,63,64)/t18-,25-,27-,33+,36+,37+,40-,41-,42+,43+,46+,47+/m1/s1.

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

(2R)-3-amino-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 989.94 g/mol, XLogP of 0.38, 12 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-amino-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 10463670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).