2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid

C58H60N2O28 — CID 174960668

About 2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid

2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid (PubChem CID 174960668) has the molecular formula C58H60N2O28 and a molecular weight of 1233.10 g/mol. Its IUPAC name is 2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid.

Molecular Properties

• Compound Name: 2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid
• PubChem CID: 174960668
• Molecular Formula: C58H60N2O28
• Molecular Weight: 1233.10 g/mol
• Exact Mass: 1232.33
• IUPAC Name: 2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NOC(C(=O)O)C(ONC2CC(O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C(=O)O)C(O)C(C)O1
• InChI: InChI=1S/C58H60N2O28/c1-19-43(65)25(11-33(83-19)85-29-15-57(79,31(63)17-61)13-23-37(29)51(73)41-39(47(23)69)45(67)21-7-5-9-27(81-3)35(21)49(41)71)59-87-53(55(75)76)54(56(77)78)88-60-26-12-34(84-20(2)44(26)66)86-30-16-58(80,32(64)18-62)14-24-38(30)52(74)42-40(48(24)70)46(68)22-8-6-10-28(82-4)36(22)50(42)72/h5-10,19-20,25-26,29-30,33-34,43-44,53-54,59-62,65-66,69-70,73-74,79-80H,11-18H2,1-4H3,(H,75,76)(H,77,78)/t19?,20?,25?,26?,29-,30-,33?,34?,43?,44?,53?,54?,57-,58-/m0/s1
• InChIKey: AKXATRVEWNYYMJ-SVXPPNSNSA-N
• XLogP: -0.95
• TPSA: 477.22 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.10
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid?

The IUPAC name of 2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid (CID 174960668) is 2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid.

What is the SMILES notation for 2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid?

The canonical SMILES for 2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NOC(C(=O)O)C(ONC2CC(O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C(=O)O)C(O)C(C)O1.

What is the InChIKey of 2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid?

The InChIKey is AKXATRVEWNYYMJ-SVXPPNSNSA-N. The full InChI is InChI=1S/C58H60N2O28/c1-19-43(65)25(11-33(83-19)85-29-15-57(79,31(63)17-61)13-23-37(29)51(73)41-39(47(23)69)45(67)21-7-5-9-27(81-3)35(21)49(41)71)59-87-53(55(75)76)54(56(77)78)88-60-26-12-34(84-20(2)44(26)66)86-30-16-58(80,32(64)18-62)14-24-38(30)52(74)42-40(48(24)70)46(68)22-8-6-10-28(82-4)36(22)50(42)72/h5-10,19-20,25-26,29-30,33-34,43-44,53-54,59-62,65-66,69-70,73-74,79-80H,11-18H2,1-4H3,(H,75,76)(H,77,78)/t19?,20?,25?,26?,29-,30-,33?,34?,43?,44?,53?,54?,57-,58-/m0/s1.

What are the key properties of 2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid?

2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid has a molecular weight of 1233.10 g/mol, XLogP of -0.95, 19 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid is sourced from PubChem (CID 174960668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).