(2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]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

C51H55N3O21 — CID 10396310

About (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]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)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]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 10396310) has the molecular formula C51H55N3O21 and a molecular weight of 1046.00 g/mol. Its IUPAC name is (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]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)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]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: 10396310
• Molecular Formula: C51H55N3O21
• Molecular Weight: 1046.00 g/mol
• Exact Mass: 1045.33
• IUPAC Name: (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]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](C)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](N(C)C(=O)CCNC(=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/C51H55N3O21/c1-19-13-27-34(41(62)31(19)47(66)53-20(2)48(67)68)33-25(16-26-35(42(33)63)38(59)24-14-23(70-5)15-28(55)32(24)37(26)58)39(60)45(27)74-50-44(65)46(75-49-43(64)40(61)29(56)18-71-49)36(21(3)73-50)54(4)30(57)11-12-52-51(69)72-17-22-9-7-6-8-10-22/h6-10,13-16,20-21,29,36,39-40,43-46,49-50,55-56,60-65H,11-12,17-18H2,1-5H3,(H,52,69)(H,53,66)(H,67,68)/t20-,21-,29-,36+,39+,40+,43-,44-,45+,46+,49+,50+/m1/s1
• InChIKey: HMYLLBFBLVARPK-ZALLUVCTSA-N
• XLogP: 0.94
• TPSA: 367.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.00
LogP ≤ 5	0.94
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)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]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)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]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 10396310) is (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]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)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]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)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]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](C)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](N(C)C(=O)CCNC(=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)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]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 HMYLLBFBLVARPK-ZALLUVCTSA-N. The full InChI is InChI=1S/C51H55N3O21/c1-19-13-27-34(41(62)31(19)47(66)53-20(2)48(67)68)33-25(16-26-35(42(33)63)38(59)24-14-23(70-5)15-28(55)32(24)37(26)58)39(60)45(27)74-50-44(65)46(75-49-43(64)40(61)29(56)18-71-49)36(21(3)73-50)54(4)30(57)11-12-52-51(69)72-17-22-9-7-6-8-10-22/h6-10,13-16,20-21,29,36,39-40,43-46,49-50,55-56,60-65H,11-12,17-18H2,1-5H3,(H,52,69)(H,53,66)(H,67,68)/t20-,21-,29-,36+,39+,40+,43-,44-,45+,46+,49+,50+/m1/s1.

What are the key properties of (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]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)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]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 1046.00 g/mol, XLogP of 0.94, 14 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl-[3-(phenylmethoxycarbonylamino)propanoyl]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 10396310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).