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

C33H39NO13 — CID 6712214

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

(9S)-9-acetyl-7-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 6712214) has the molecular formula C33H39NO13 and a molecular weight of 657.67 g/mol. Its IUPAC name is (9S)-9-acetyl-7-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-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: (9S)-9-acetyl-7-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 6712214
• Molecular Formula: C33H39NO13
• Molecular Weight: 657.67 g/mol
• Exact Mass: 657.24
• IUPAC Name: (9S)-9-acetyl-7-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-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)CC3OC1CC(OC2CC(N)C(O)C(C)O2)C(O)C(C)O1
• InChI: InChI=1S/C33H39NO13/c1-12-27(36)17(34)8-21(44-12)46-19-9-22(45-13(2)28(19)37)47-20-11-33(42,14(3)35)10-16-24(20)32(41)26-25(30(16)39)29(38)15-6-5-7-18(43-4)23(15)31(26)40/h5-7,12-13,17,19-22,27-28,36-37,39,41-42H,8-11,34H2,1-4H3/t12?,13?,17?,19?,20?,21?,22?,27?,28?,33-/m0/s1
• InChIKey: UOZSTWCEDCURKN-JDMLTJLOSA-N
• XLogP: 0.91
• TPSA: 224.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.67
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 (9S)-9-acetyl-7-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-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 (9S)-9-acetyl-7-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 6712214) is (9S)-9-acetyl-7-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-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 (9S)-9-acetyl-7-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-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 (9S)-9-acetyl-7-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-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)CC3OC1CC(OC2CC(N)C(O)C(C)O2)C(O)C(C)O1.

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

The InChIKey is UOZSTWCEDCURKN-JDMLTJLOSA-N. The full InChI is InChI=1S/C33H39NO13/c1-12-27(36)17(34)8-21(44-12)46-19-9-22(45-13(2)28(19)37)47-20-11-33(42,14(3)35)10-16-24(20)32(41)26-25(30(16)39)29(38)15-6-5-7-18(43-4)23(15)31(26)40/h5-7,12-13,17,19-22,27-28,36-37,39,41-42H,8-11,34H2,1-4H3/t12?,13?,17?,19?,20?,21?,22?,27?,28?,33-/m0/s1.

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

(9S)-9-acetyl-7-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-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 657.67 g/mol, XLogP of 0.91, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-acetyl-7-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-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 6712214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).