(4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H35ClN4O8 — CID 67819381

About (4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67819381) has the molecular formula C28H35ClN4O8 and a molecular weight of 591.06 g/mol. Its IUPAC name is (4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67819381
• Molecular Formula: C28H35ClN4O8
• Molecular Weight: 591.06 g/mol
• Exact Mass: 590.21
• IUPAC Name: (4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CNC(=O)C(C)(C)N(C)Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H35ClN4O8/c1-27(2,26(40)31-3)33(6)10-12-9-15(34)17-13(19(12)29)7-11-8-14-20(32(4)5)22(36)18(25(30)39)24(38)28(14,41)23(37)16(11)21(17)35/h9,11,14,20,34-35,38,41H,7-8,10H2,1-6H3,(H2,30,39)(H,31,40)/t11-,14-,20-,28?/m0/s1
• InChIKey: LGHHVJBZRXMLRM-BWNWCKSSSA-N
• XLogP: 0.57
• TPSA: 193.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.06
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67819381) is (4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CNC(=O)C(C)(C)N(C)Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is LGHHVJBZRXMLRM-BWNWCKSSSA-N. The full InChI is InChI=1S/C28H35ClN4O8/c1-27(2,26(40)31-3)33(6)10-12-9-15(34)17-13(19(12)29)7-11-8-14-20(32(4)5)22(36)18(25(30)39)24(38)28(14,41)23(37)16(11)21(17)35/h9,11,14,20,34-35,38,41H,7-8,10H2,1-6H3,(H2,30,39)(H,31,40)/t11-,14-,20-,28?/m0/s1.

What are the key properties of (4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 591.06 g/mol, XLogP of 0.57, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[methyl-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67819381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).