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

C28H31NO9 — CID 14032076

About (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-methylpropanoyl)-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-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 14032076) has the molecular formula C28H31NO9 and a molecular weight of 525.55 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-methylpropanoyl)-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-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 14032076
• Molecular Formula: C28H31NO9
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.20
• IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC(C)C(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
• InChI: InChI=1S/C28H31NO9/c1-11(2)27(35)28(36)9-15-19(17(10-28)38-18-8-16(29)22(30)12(3)37-18)26(34)21-20(25(15)33)23(31)13-6-4-5-7-14(13)24(21)32/h4-7,11-12,16-18,22,30,33-34,36H,8-10,29H2,1-3H3/t12-,16-,17-,18-,22+,28-/m0/s1
• InChIKey: NBKXNDACEBWAOP-WVCODMBLSA-N
• XLogP: 1.66
• TPSA: 176.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-methylpropanoyl)-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-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione (CID 14032076) is (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-methylpropanoyl)-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-9-(2-methylpropanoyl)-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-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione is CC(C)C(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.

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-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is NBKXNDACEBWAOP-WVCODMBLSA-N. The full InChI is InChI=1S/C28H31NO9/c1-11(2)27(35)28(36)9-15-19(17(10-28)38-18-8-16(29)22(30)12(3)37-18)26(34)21-20(25(15)33)23(31)13-6-4-5-7-14(13)24(21)32/h4-7,11-12,16-18,22,30,33-34,36H,8-10,29H2,1-3H3/t12-,16-,17-,18-,22+,28-/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-methylpropanoyl)-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-9-(2-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 525.55 g/mol, XLogP of 1.66, 4 rotatable bonds, 5 hydrogen bond donors, and 10 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-methylpropanoyl)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 14032076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).