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

C41H41NO10 — CID 3081598

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

(7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 3081598) has the molecular formula C41H41NO10 and a molecular weight of 707.78 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 3081598
• Molecular Formula: C41H41NO10
• Molecular Weight: 707.78 g/mol
• Exact Mass: 707.27
• IUPAC Name: (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](O)[C@H](C)O1
• InChI: InChI=1S/C41H41NO10/c1-22-36(44)28(42(20-24-11-6-4-7-12-24)21-25-13-8-5-9-14-25)17-31(51-22)52-30-19-41(49,23(2)43)18-27-33(30)40(48)35-34(38(27)46)37(45)26-15-10-16-29(50-3)32(26)39(35)47/h4-16,22,28,30-31,36,44,46,48-49H,17-21H2,1-3H3/t22-,28-,30-,31-,36-,41-/m0/s1
• InChIKey: VUEZAPSQNPGLMR-KKAFLJDPSA-N
• XLogP: 4.77
• TPSA: 163.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.78
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
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,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 3081598) is (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](O)[C@H](C)O1.

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

The InChIKey is VUEZAPSQNPGLMR-KKAFLJDPSA-N. The full InChI is InChI=1S/C41H41NO10/c1-22-36(44)28(42(20-24-11-6-4-7-12-24)21-25-13-8-5-9-14-25)17-31(51-22)52-30-19-41(49,23(2)43)18-27-33(30)40(48)35-34(38(27)46)37(45)26-15-10-16-29(50-3)32(26)39(35)47/h4-16,22,28,30-31,36,44,46,48-49H,17-21H2,1-3H3/t22-,28-,30-,31-,36-,41-/m0/s1.

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

(7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 707.78 g/mol, XLogP of 4.77, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 3081598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).