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

C30H34O10 — CID 59905036

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

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-propyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 59905036) has the molecular formula C30H34O10 and a molecular weight of 554.59 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-propyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-propyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 59905036
• Molecular Formula: C30H34O10
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.22
• IUPAC Name: (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-propyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CCCC1CC(O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O
• InChI: InChI=1S/C30H34O10/c1-5-7-15-10-20(39-13(2)25(15)32)40-19-12-30(37,14(3)31)11-17-22(19)29(36)24-23(27(17)34)26(33)16-8-6-9-18(38-4)21(16)28(24)35/h6,8-9,13,15,19-20,25,32,34,36-37H,5,7,10-12H2,1-4H3/t13?,15?,19-,20?,25?,30-/m0/s1
• InChIKey: ZUUKNXCMDKWMRU-FEHPKEHGSA-N
• XLogP: 3.12
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-7-(5-hydroxy-6-methyl-4-propyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-propyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 59905036) is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-propyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

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

The canonical SMILES for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-propyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is CCCC1CC(O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O.

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

The InChIKey is ZUUKNXCMDKWMRU-FEHPKEHGSA-N. The full InChI is InChI=1S/C30H34O10/c1-5-7-15-10-20(39-13(2)25(15)32)40-19-12-30(37,14(3)31)11-17-22(19)29(36)24-23(27(17)34)26(33)16-8-6-9-18(38-4)21(16)28(24)35/h6,8-9,13,15,19-20,25,32,34,36-37H,5,7,10-12H2,1-4H3/t13?,15?,19-,20?,25?,30-/m0/s1.

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

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-propyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 554.59 g/mol, XLogP of 3.12, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-propyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 59905036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).