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

C32H37NO12 — CID 13002173

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

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 13002173) has the molecular formula C32H37NO12 and a molecular weight of 627.64 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-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 13002173
• Molecular Formula: C32H37NO12
• Molecular Weight: 627.64 g/mol
• Exact Mass: 627.23
• IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC1CCCCO1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C32H37NO12/c1-14-27(35)17(33)10-22(44-14)45-19-12-32(40,20(34)13-43-21-8-3-4-9-42-21)11-16-24(19)31(39)26-25(29(16)37)28(36)15-6-5-7-18(41-2)23(15)30(26)38/h5-7,14,17,19,21-22,27,35,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21?,22-,27+,32-/m0/s1
• InChIKey: POZJDQSZOCBTMS-WITBSARASA-N
• XLogP: 1.55
• TPSA: 204.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.64
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione (CID 13002173) is (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione.

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-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC1CCCCO1)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-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is POZJDQSZOCBTMS-WITBSARASA-N. The full InChI is InChI=1S/C32H37NO12/c1-14-27(35)17(33)10-22(44-14)45-19-12-32(40,20(34)13-43-21-8-3-4-9-42-21)11-16-24(19)31(39)26-25(29(16)37)28(36)15-6-5-7-18(41-2)23(15)30(26)38/h5-7,14,17,19,21-22,27,35,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21?,22-,27+,32-/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-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 627.64 g/mol, XLogP of 1.55, 7 rotatable bonds, 5 hydrogen bond donors, and 13 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-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 13002173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).