(7S,9S)-9-amino-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione

C26H30N2O8 — CID 70448754

About (7S,9S)-9-amino-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-amino-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 70448754) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is (7S,9S)-9-amino-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-amino-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 70448754
• Molecular Formula: C26H30N2O8
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.20
• IUPAC Name: (7S,9S)-9-amino-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC(O)[C@]1(N)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/C26H30N2O8/c1-10-21(30)15(27)7-17(35-10)36-16-9-26(28,11(2)29)8-14-18(16)25(34)20-19(24(14)33)22(31)12-5-3-4-6-13(12)23(20)32/h3-6,10-11,15-17,21,29-30,33-34H,7-9,27-28H2,1-2H3/t10-,11?,15-,16-,17-,21-,26-/m0/s1
• InChIKey: GVYHKMYAQHTLEO-KZYHNLJQSA-N
• XLogP: 0.78
• TPSA: 185.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	6
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)-9-amino-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-amino-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione (CID 70448754) is (7S,9S)-9-amino-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-9-amino-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-9-amino-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione is CC(O)[C@]1(N)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)-9-amino-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is GVYHKMYAQHTLEO-KZYHNLJQSA-N. The full InChI is InChI=1S/C26H30N2O8/c1-10-21(30)15(27)7-17(35-10)36-16-9-26(28,11(2)29)8-14-18(16)25(34)20-19(24(14)33)22(31)12-5-3-4-6-13(12)23(20)32/h3-6,10-11,15-17,21,29-30,33-34H,7-9,27-28H2,1-2H3/t10-,11?,15-,16-,17-,21-,26-/m0/s1.

What are the key properties of (7S,9S)-9-amino-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-9-amino-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 498.53 g/mol, XLogP of 0.78, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-amino-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 70448754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).