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

C28H33NO10 — CID 70865816

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

(7S,9R)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-methoxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 70865816) has the molecular formula C28H33NO10 and a molecular weight of 543.57 g/mol. Its IUPAC name is (7S,9R)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-methoxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9R)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-methoxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 70865816
• Molecular Formula: C28H33NO10
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.21
• IUPAC Name: (7S,9R)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-methoxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COCC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@H](O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O
• InChI: InChI=1S/C28H33NO10/c1-12-23(30)15(29)9-18(38-12)39-17-11-28(35,7-8-36-2)10-14-20(17)27(34)22-21(25(14)32)24(31)13-5-4-6-16(37-3)19(13)26(22)33/h4-6,12,15,17-18,23,30,32,34-35H,7-11,29H2,1-3H3/t12?,15-,17+,18+,23-,28+/m1/s1
• InChIKey: KWNYQAHVOZSNQT-PMQCGMMFSA-N
• XLogP: 1.48
• TPSA: 178.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	1.48
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': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7S,9R)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-methoxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione (CID 70865816) is (7S,9R)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-methoxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S,9R)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-methoxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione is COCC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@H](O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O.

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

The InChIKey is KWNYQAHVOZSNQT-PMQCGMMFSA-N. The full InChI is InChI=1S/C28H33NO10/c1-12-23(30)15(29)9-18(38-12)39-17-11-28(35,7-8-36-2)10-14-20(17)27(34)22-21(25(14)32)24(31)13-5-4-6-16(37-3)19(13)26(22)33/h4-6,12,15,17-18,23,30,32,34-35H,7-11,29H2,1-3H3/t12?,15-,17+,18+,23-,28+/m1/s1.

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

(7S,9R)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-methoxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 543.57 g/mol, XLogP of 1.48, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9R)-7-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-methoxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 70865816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).