[[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] 2-hydroxypropanoate

C30H33NO14 — CID 174587667

About [[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] 2-hydroxypropanoate

[[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] 2-hydroxypropanoate (PubChem CID 174587667) has the molecular formula C30H33NO14 and a molecular weight of 631.59 g/mol. Its IUPAC name is [[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] 2-hydroxypropanoate.

Molecular Properties

• Compound Name: [[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] 2-hydroxypropanoate
• PubChem CID: 174587667
• Molecular Formula: C30H33NO14
• Molecular Weight: 631.59 g/mol
• Exact Mass: 631.19
• IUPAC Name: [[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] 2-hydroxypropanoate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NOC(=O)C(C)O)C(O)C(C)O1
• InChI: InChI=1S/C30H33NO14/c1-11(33)29(40)45-31-15-7-19(43-12(2)24(15)35)44-17-9-30(41,18(34)10-32)8-14-21(17)28(39)23-22(26(14)37)25(36)13-5-4-6-16(42-3)20(13)27(23)38/h4-6,11-12,15,17,19,24,31-33,35,37,39,41H,7-10H2,1-3H3/t11?,12?,15?,17-,19?,24?,30-/m0/s1
• InChIKey: SSJQIIBWUDYORG-NNANIVRPSA-N
• XLogP: -0.53
• TPSA: 238.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.59
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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 [[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] 2-hydroxypropanoate?

The IUPAC name of [[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] 2-hydroxypropanoate (CID 174587667) is [[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] 2-hydroxypropanoate.

What is the SMILES notation for [[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] 2-hydroxypropanoate?

The canonical SMILES for [[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] 2-hydroxypropanoate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NOC(=O)C(C)O)C(O)C(C)O1.

What is the InChIKey of [[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] 2-hydroxypropanoate?

The InChIKey is SSJQIIBWUDYORG-NNANIVRPSA-N. The full InChI is InChI=1S/C30H33NO14/c1-11(33)29(40)45-31-15-7-19(43-12(2)24(15)35)44-17-9-30(41,18(34)10-32)8-14-21(17)28(39)23-22(26(14)37)25(36)13-5-4-6-16(42-3)20(13)27(23)38/h4-6,11-12,15,17,19,24,31-33,35,37,39,41H,7-10H2,1-3H3/t11?,12?,15?,17-,19?,24?,30-/m0/s1.

What are the key properties of [[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] 2-hydroxypropanoate?

[[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] 2-hydroxypropanoate has a molecular weight of 631.59 g/mol, XLogP of -0.53, 8 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[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] 2-hydroxypropanoate is sourced from PubChem (CID 174587667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).