(7S,9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(12-methyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-10-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione

C31H33NO10 — CID 59037507

About (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(12-methyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-10-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(12-methyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-10-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 59037507) has the molecular formula C31H33NO10 and a molecular weight of 579.60 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(12-methyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-10-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(12-methyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-10-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 59037507
• Molecular Formula: C31H33NO10
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.21
• IUPAC Name: (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(12-methyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-10-yl)oxy]-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]3OC1CC2OC3CCCN3C2C(C)O1
• InChI: InChI=1S/C31H33NO10/c1-13-26-18(41-20-8-5-9-32(20)26)10-21(40-13)42-19-12-31(38,14(2)33)11-16-23(19)30(37)25-24(28(16)35)27(34)15-6-4-7-17(39-3)22(15)29(25)36/h4,6-7,13,18-21,26,35,37-38H,5,8-12H2,1-3H3/t13?,18?,19-,20?,21?,26?,31-/m0/s1
• InChIKey: RGKCALZOOQNDHI-MTRRPYIOSA-N
• XLogP: 2.53
• TPSA: 152.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
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-6,9,11-trihydroxy-4-methoxy-7-[(12-methyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-10-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(12-methyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-10-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione (CID 59037507) is (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(12-methyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-10-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(12-methyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-10-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(12-methyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-10-yl)oxy]-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]3OC1CC2OC3CCCN3C2C(C)O1.

What is the InChIKey of (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(12-methyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-10-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is RGKCALZOOQNDHI-MTRRPYIOSA-N. The full InChI is InChI=1S/C31H33NO10/c1-13-26-18(41-20-8-5-9-32(20)26)10-21(40-13)42-19-12-31(38,14(2)33)11-16-23(19)30(37)25-24(28(16)35)27(34)15-6-4-7-17(39-3)22(15)29(25)36/h4,6-7,13,18-21,26,35,37-38H,5,8-12H2,1-3H3/t13?,18?,19-,20?,21?,26?,31-/m0/s1.

What are the key properties of (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(12-methyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-10-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(12-methyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-10-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 579.60 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(12-methyl-7,11-dioxa-2-azatricyclo[6.4.0.02,6]dodecan-10-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 59037507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).