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

C34H34ClF2NO10 — CID 24783334

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

(7S,9S)-9-acetyl-7-[4-amino-5-[(2,6-difluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride (PubChem CID 24783334) has the molecular formula C34H34ClF2NO10 and a molecular weight of 690.09 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-7-[4-amino-5-[(2,6-difluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-7-[4-amino-5-[(2,6-difluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
• PubChem CID: 24783334
• Molecular Formula: C34H34ClF2NO10
• Molecular Weight: 690.09 g/mol
• Exact Mass: 689.18
• IUPAC Name: (7S,9S)-9-acetyl-7-[4-amino-5-[(2,6-difluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(N)C(OCc2c(F)cccc2F)C(C)O1.Cl
• InChI: InChI=1S/C34H33F2NO10.ClH/c1-14-33(45-13-18-19(35)7-5-8-20(18)36)21(37)10-24(46-14)47-23-12-34(43,15(2)38)11-17-26(23)32(42)28-27(30(17)40)29(39)16-6-4-9-22(44-3)25(16)31(28)41;/h4-9,14,21,23-24,33,40,42-43H,10-13,37H2,1-3H3;1H/t14?,21?,23-,24?,33?,34-;/m0./s1
• InChIKey: ACURESDTWLQOLR-ANTOUINVSA-N
• XLogP: 3.95
• TPSA: 174.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.09
LogP ≤ 5	3.95
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-[4-amino-5-[(2,6-difluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride?

The IUPAC name of (7S,9S)-9-acetyl-7-[4-amino-5-[(2,6-difluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride (CID 24783334) is (7S,9S)-9-acetyl-7-[4-amino-5-[(2,6-difluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride.

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

The canonical SMILES for (7S,9S)-9-acetyl-7-[4-amino-5-[(2,6-difluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(N)C(OCc2c(F)cccc2F)C(C)O1.Cl.

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

The InChIKey is ACURESDTWLQOLR-ANTOUINVSA-N. The full InChI is InChI=1S/C34H33F2NO10.ClH/c1-14-33(45-13-18-19(35)7-5-8-20(18)36)21(37)10-24(46-14)47-23-12-34(43,15(2)38)11-17-26(23)32(42)28-27(30(17)40)29(39)16-6-4-9-22(44-3)25(16)31(28)41;/h4-9,14,21,23-24,33,40,42-43H,10-13,37H2,1-3H3;1H/t14?,21?,23-,24?,33?,34-;/m0./s1.

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

(7S,9S)-9-acetyl-7-[4-amino-5-[(2,6-difluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride has a molecular weight of 690.09 g/mol, XLogP of 3.95, 7 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-[4-amino-5-[(2,6-difluorophenyl)methoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride is sourced from PubChem (CID 24783334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).