(4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

C24H27Cl2N3O9 — CID 67550582

About (4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

(4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (PubChem CID 67550582) has the molecular formula C24H27Cl2N3O9 and a molecular weight of 572.40 g/mol. Its IUPAC name is (4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
• PubChem CID: 67550582
• Molecular Formula: C24H27Cl2N3O9
• Molecular Weight: 572.40 g/mol
• Exact Mass: 571.11
• IUPAC Name: (4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
• SMILES: CC1c2ccc(NC(=O)CCl)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.Cl
• InChI: InChI=1S/C24H26ClN3O9.ClH/c1-7-8-4-5-9(27-10(29)6-25)17(30)12(8)18(31)13-11(7)19(32)15-16(28(2)3)20(33)14(23(26)36)22(35)24(15,37)21(13)34;/h4-5,7,11,15-16,19,30-32,35,37H,6H2,1-3H3,(H2,26,36)(H,27,29);1H/t7?,11?,15?,16-,19?,24?;/m0./s1
• InChIKey: ZNSWXMJBFAWNCQ-CIZCVSBRSA-N
• XLogP: 0.09
• TPSA: 210.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.40
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

The IUPAC name of (4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (CID 67550582) is (4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.

What is the SMILES notation for (4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

The canonical SMILES for (4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is CC1c2ccc(NC(=O)CCl)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.Cl.

What is the InChIKey of (4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

The InChIKey is ZNSWXMJBFAWNCQ-CIZCVSBRSA-N. The full InChI is InChI=1S/C24H26ClN3O9.ClH/c1-7-8-4-5-9(27-10(29)6-25)17(30)12(8)18(31)13-11(7)19(32)15-16(28(2)3)20(33)14(23(26)36)22(35)24(15,37)21(13)34;/h4-5,7,11,15-16,19,30-32,35,37H,6H2,1-3H3,(H2,26,36)(H,27,29);1H/t7?,11?,15?,16-,19?,24?;/m0./s1.

What are the key properties of (4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

(4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride has a molecular weight of 572.40 g/mol, XLogP of 0.09, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is sourced from PubChem (CID 67550582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).