(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid

C30H33NO12 — CID 147211312

About (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid

(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid (PubChem CID 147211312) has the molecular formula C30H33NO12 and a molecular weight of 599.59 g/mol. Its IUPAC name is (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid
• PubChem CID: 147211312
• Molecular Formula: C30H33NO12
• Molecular Weight: 599.59 g/mol
• Exact Mass: 599.20
• IUPAC Name: (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)O)C[C@@H]3O[C@H]1CC[C@H](O[C@@H]2COCCN2)[C@H](C)O1
• InChI: InChI=1S/C30H33NO12/c1-13-16(42-19-12-40-9-8-31-19)6-7-20(41-13)43-18-11-30(38,29(36)37)10-15-22(18)28(35)24-23(26(15)33)25(32)14-4-3-5-17(39-2)21(14)27(24)34/h3-5,13,16,18-20,31,33,35,38H,6-12H2,1-2H3,(H,36,37)/t13-,16-,18-,19+,20-,30-/m0/s1
• InChIKey: CFGBWNBXFDZHLJ-UAJOAPIRSA-N
• XLogP: 1.56
• TPSA: 190.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.59
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid?

The IUPAC name of (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid (CID 147211312) is (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid?

The canonical SMILES for (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)O)C[C@@H]3O[C@H]1CC[C@H](O[C@@H]2COCCN2)[C@H](C)O1.

What is the InChIKey of (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid?

The InChIKey is CFGBWNBXFDZHLJ-UAJOAPIRSA-N. The full InChI is InChI=1S/C30H33NO12/c1-13-16(42-19-12-40-9-8-31-19)6-7-20(41-13)43-18-11-30(38,29(36)37)10-15-22(18)28(35)24-23(26(15)33)25(32)14-4-3-5-17(39-2)21(14)27(24)34/h3-5,13,16,18-20,31,33,35,38H,6-12H2,1-2H3,(H,36,37)/t13-,16-,18-,19+,20-,30-/m0/s1.

What are the key properties of (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid?

(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid has a molecular weight of 599.59 g/mol, XLogP of 1.56, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid is sourced from PubChem (CID 147211312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).