(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid

C51H53NO14 — CID 72700783

About (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid (PubChem CID 72700783) has the molecular formula C51H53NO14 and a molecular weight of 903.98 g/mol. Its IUPAC name is (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid
• PubChem CID: 72700783
• Molecular Formula: C51H53NO14
• Molecular Weight: 903.98 g/mol
• Exact Mass: 903.35
• IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid
• SMILES: COc1ccc(-c2ccc(-c3cccc(C)c3)c(C)c2)c(CCC(=O)O)c1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C27H29NO11.C24H24O3/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;1-16-5-4-6-18(13-16)22-10-7-19(14-17(22)2)23-11-9-21(27-3)15-20(23)8-12-24(25)26/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;4-7,9-11,13-15H,8,12H2,1-3H3,(H,25,26)/t10-,13-,15-,17-,22+,27-;/m0./s1
• InChIKey: KCLJQOIDCAAFKS-RUELKSSGSA-N
• XLogP: 5.66
• TPSA: 252.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	903.98
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid?

The IUPAC name of (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid (CID 72700783) is (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid.

What is the SMILES notation for (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid?

The canonical SMILES for (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid is COc1ccc(-c2ccc(-c3cccc(C)c3)c(C)c2)c(CCC(=O)O)c1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.

What is the InChIKey of (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid?

The InChIKey is KCLJQOIDCAAFKS-RUELKSSGSA-N. The full InChI is InChI=1S/C27H29NO11.C24H24O3/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;1-16-5-4-6-18(13-16)22-10-7-19(14-17(22)2)23-11-9-21(27-3)15-20(23)8-12-24(25)26/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;4-7,9-11,13-15H,8,12H2,1-3H3,(H,25,26)/t10-,13-,15-,17-,22+,27-;/m0./s1.

What are the key properties of (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid?

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid has a molecular weight of 903.98 g/mol, XLogP of 5.66, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 72700783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).