(4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H40ClN3O7 — CID 123142237

About (4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123142237) has the molecular formula C31H40ClN3O7 and a molecular weight of 602.13 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123142237
• Molecular Formula: C31H40ClN3O7
• Molecular Weight: 602.13 g/mol
• Exact Mass: 601.26
• IUPAC Name: (4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(CCC1CCCCC1)Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C31H40ClN3O7/c1-34(2)25-19-12-16-11-18-22(26(37)21(16)28(39)31(19,42)29(40)23(27(25)38)30(33)41)20(36)13-17(24(18)32)14-35(3)10-9-15-7-5-4-6-8-15/h13,15-16,19,21,23,25,36,42H,4-12,14H2,1-3H3,(H2,33,41)/t16-,19-,21?,23?,25-,31-/m0/s1
• InChIKey: FQFJYXAAYISYDF-MEOFJEFVSA-N
• XLogP: 1.92
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.13
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123142237) is (4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(CCC1CCCCC1)Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is FQFJYXAAYISYDF-MEOFJEFVSA-N. The full InChI is InChI=1S/C31H40ClN3O7/c1-34(2)25-19-12-16-11-18-22(26(37)21(16)28(39)31(19,42)29(40)23(27(25)38)30(33)41)20(36)13-17(24(18)32)14-35(3)10-9-15-7-5-4-6-8-15/h13,15-16,19,21,23,25,36,42H,4-12,14H2,1-3H3,(H2,33,41)/t16-,19-,21?,23?,25-,31-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 602.13 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123142237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).