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

C32H37NO12 — CID 166149921

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

(7S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(2-methoxymorpholin-4-yl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 166149921) has the molecular formula C32H37NO12 and a molecular weight of 627.64 g/mol. Its IUPAC name is (7S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(2-methoxymorpholin-4-yl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(2-methoxymorpholin-4-yl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 166149921
• Molecular Formula: C32H37NO12
• Molecular Weight: 627.64 g/mol
• Exact Mass: 627.23
• IUPAC Name: (7S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(2-methoxymorpholin-4-yl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)C[C@@H]3OC1CC(N2CCOC(OC)C2)C(O)C(C)O1
• InChI: InChI=1S/C32H37NO12/c1-14-27(35)18(33-8-9-43-22(13-33)42-4)10-21(44-14)45-20-12-32(40,15(2)34)11-17-24(20)31(39)26-25(29(17)37)28(36)16-6-5-7-19(41-3)23(16)30(26)38/h5-7,14,18,20-22,27,35,37,39-40H,8-13H2,1-4H3/t14?,18?,20-,21?,22?,27?,32?/m0/s1
• InChIKey: QQKXPLUDPADUQW-FKMPVKHLSA-N
• XLogP: 1.37
• TPSA: 181.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.64
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of (7S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(2-methoxymorpholin-4-yl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 166149921) is (7S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(2-methoxymorpholin-4-yl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(2-methoxymorpholin-4-yl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)C[C@@H]3OC1CC(N2CCOC(OC)C2)C(O)C(C)O1.

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

The InChIKey is QQKXPLUDPADUQW-FKMPVKHLSA-N. The full InChI is InChI=1S/C32H37NO12/c1-14-27(35)18(33-8-9-43-22(13-33)42-4)10-21(44-14)45-20-12-32(40,15(2)34)11-17-24(20)31(39)26-25(29(17)37)28(36)16-6-5-7-19(41-3)23(16)30(26)38/h5-7,14,18,20-22,27,35,37,39-40H,8-13H2,1-4H3/t14?,18?,20-,21?,22?,27?,32?/m0/s1.

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

(7S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(2-methoxymorpholin-4-yl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 627.64 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(2-methoxymorpholin-4-yl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 166149921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).