(7S,9S)-9-acetyl-4-(2-aminoethylamino)-7-[(4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

C27H31N3O9 — CID 134567946

About (7S,9S)-9-acetyl-4-(2-aminoethylamino)-7-[(4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-4-(2-aminoethylamino)-7-[(4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 134567946) has the molecular formula C27H31N3O9 and a molecular weight of 541.56 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-4-(2-aminoethylamino)-7-[(4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-4-(2-aminoethylamino)-7-[(4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 134567946
• Molecular Formula: C27H31N3O9
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.21
• IUPAC Name: (7S,9S)-9-acetyl-4-(2-aminoethylamino)-7-[(4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)CO2)C1)C(=O)c1c(NCCN)cccc1C3=O
• InChI: InChI=1S/C27H31N3O9/c1-11(31)27(37)8-13-20(17(9-27)39-18-7-14(29)16(32)10-38-18)26(36)22-21(24(13)34)23(33)12-3-2-4-15(30-6-5-28)19(12)25(22)35/h2-4,14,16-18,30,32,34,36-37H,5-10,28-29H2,1H3/t14-,16+,17-,18?,27-/m0/s1
• InChIKey: HHYGHWXGTPEBEZ-QKJMBNDDSA-N
• XLogP: 0.00
• TPSA: 214.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7S,9S)-9-acetyl-4-(2-aminoethylamino)-7-[(4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 134567946) is (7S,9S)-9-acetyl-4-(2-aminoethylamino)-7-[(4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S,9S)-9-acetyl-4-(2-aminoethylamino)-7-[(4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)CO2)C1)C(=O)c1c(NCCN)cccc1C3=O.

What is the InChIKey of (7S,9S)-9-acetyl-4-(2-aminoethylamino)-7-[(4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is HHYGHWXGTPEBEZ-QKJMBNDDSA-N. The full InChI is InChI=1S/C27H31N3O9/c1-11(31)27(37)8-13-20(17(9-27)39-18-7-14(29)16(32)10-38-18)26(36)22-21(24(13)34)23(33)12-3-2-4-15(30-6-5-28)19(12)25(22)35/h2-4,14,16-18,30,32,34,36-37H,5-10,28-29H2,1H3/t14-,16+,17-,18?,27-/m0/s1.

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

(7S,9S)-9-acetyl-4-(2-aminoethylamino)-7-[(4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 541.56 g/mol, XLogP of 0.00, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-4-(2-aminoethylamino)-7-[(4S,5S)-4-amino-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 134567946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).