3-[2-[3-[[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanimidoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoic acid

C36H44N2O13S2 — CID 156649198

About 3-[2-[3-[[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanimidoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoic acid

3-[2-[3-[[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanimidoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoic acid (PubChem CID 156649198) has the molecular formula C36H44N2O13S2 and a molecular weight of 776.88 g/mol. Its IUPAC name is 3-[2-[3-[[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanimidoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanimidoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoic acid
• PubChem CID: 156649198
• Molecular Formula: C36H44N2O13S2
• Molecular Weight: 776.88 g/mol
• Exact Mass: 776.23
• IUPAC Name: 3-[2-[3-[[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanimidoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoic acid
• SMILES: [H]/N=C(\CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)CCSC(C)(C)SCCC(=O)O)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
• InChI: InChI=1S/C36H44N2O13S2/c1-16-30(43)19(38-23(40)8-10-52-35(2,3)53-11-9-24(41)42)12-25(50-16)51-21-14-36(48,22(37)15-39)13-18-27(21)34(47)29-28(32(18)45)31(44)17-6-5-7-20(49-4)26(17)33(29)46/h5-7,16,19,21,25,30,37,39,43,45,47-48H,8-15H2,1-4H3,(H,38,40)(H,41,42)/b37-22+/t16-,19-,21-,25-,30-,36-/m0/s1
• InChIKey: JDGIIOAHZGXPTJ-MJQCGYKRSA-N
• XLogP: 2.68
• TPSA: 253.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.88
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[3-[[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanimidoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoic acid (CID 156649198) is 3-[2-[3-[[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanimidoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoic acid.

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

The canonical SMILES for 3-[2-[3-[[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanimidoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoic acid is [H]/N=C(\CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)CCSC(C)(C)SCCC(=O)O)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O.

What is the InChIKey of 3-[2-[3-[[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanimidoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoic acid?

The InChIKey is JDGIIOAHZGXPTJ-MJQCGYKRSA-N. The full InChI is InChI=1S/C36H44N2O13S2/c1-16-30(43)19(38-23(40)8-10-52-35(2,3)53-11-9-24(41)42)12-25(50-16)51-21-14-36(48,22(37)15-39)13-18-27(21)34(47)29-28(32(18)45)31(44)17-6-5-7-20(49-4)26(17)33(29)46/h5-7,16,19,21,25,30,37,39,43,45,47-48H,8-15H2,1-4H3,(H,38,40)(H,41,42)/b37-22+/t16-,19-,21-,25-,30-,36-/m0/s1.

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

3-[2-[3-[[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanimidoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoic acid has a molecular weight of 776.88 g/mol, XLogP of 2.68, 14 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanimidoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoic acid is sourced from PubChem (CID 156649198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).