(7S,9S)-7-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(2-chloroacetyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C27H28ClNO10 — CID 46780980

About (7S,9S)-7-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(2-chloroacetyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-7-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(2-chloroacetyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 46780980) has the molecular formula C27H28ClNO10 and a molecular weight of 561.97 g/mol. Its IUPAC name is (7S,9S)-7-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(2-chloroacetyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-7-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(2-chloroacetyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 46780980
• Molecular Formula: C27H28ClNO10
• Molecular Weight: 561.97 g/mol
• Exact Mass: 561.14
• IUPAC Name: (7S,9S)-7-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(2-chloroacetyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CCl)C[C@@H]3O[C@H]1CC(N)[C@H](O)C(C)O1
• InChI: InChI=1S/C27H28ClNO10/c1-10-22(31)13(29)6-17(38-10)39-15-8-27(36,16(30)9-28)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/h3-5,10,13,15,17,22,31,33,35-36H,6-9,29H2,1-2H3/t10?,13?,15-,17-,22+,27-/m0/s1
• InChIKey: YPCKPOWJKPVJRQ-CDSLSUSASA-N
• XLogP: 1.25
• TPSA: 185.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.97
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-7-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(2-chloroacetyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-7-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(2-chloroacetyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 46780980) is (7S,9S)-7-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(2-chloroacetyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S,9S)-7-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(2-chloroacetyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CCl)C[C@@H]3O[C@H]1CC(N)[C@H](O)C(C)O1.

What is the InChIKey of (7S,9S)-7-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(2-chloroacetyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is YPCKPOWJKPVJRQ-CDSLSUSASA-N. The full InChI is InChI=1S/C27H28ClNO10/c1-10-22(31)13(29)6-17(38-10)39-15-8-27(36,16(30)9-28)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/h3-5,10,13,15,17,22,31,33,35-36H,6-9,29H2,1-2H3/t10?,13?,15-,17-,22+,27-/m0/s1.

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

(7S,9S)-7-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(2-chloroacetyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 561.97 g/mol, XLogP of 1.25, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-7-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(2-chloroacetyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 46780980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).