(Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide

C32H47ClN4O6 — CID 126663699

About (Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide

(Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide (PubChem CID 126663699) has the molecular formula C32H47ClN4O6 and a molecular weight of 619.20 g/mol. Its IUPAC name is (Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide.

Molecular Properties

• Compound Name: (Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide
• PubChem CID: 126663699
• Molecular Formula: C32H47ClN4O6
• Molecular Weight: 619.20 g/mol
• Exact Mass: 618.32
• IUPAC Name: (Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide
• SMILES: CCN(C)[C@H](/C(O)=C(\CO)C(N)=O)[C@@H]1C[C@@H]2Cc3c(Cl)c(CN4CCCC[C@@H]4C)cc(O)c3C(=O)C2=C(OC)[C@]1(C)NC
• InChI: InChI=1S/C32H47ClN4O6/c1-7-36(5)27(28(40)21(16-38)31(34)42)22-13-18-12-20-25(29(41)24(18)30(43-6)32(22,3)35-4)23(39)14-19(26(20)33)15-37-11-9-8-10-17(37)2/h14,17-18,22,27,35,38-40H,7-13,15-16H2,1-6H3,(H2,34,42)/b28-21-/t17-,18-,22-,27-,32+/m0/s1
• InChIKey: XZLXMDLHUCSCTL-JYSOOQPQSA-N
• XLogP: 3.28
• TPSA: 148.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.20
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide?

The IUPAC name of (Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide (CID 126663699) is (Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide.

What is the SMILES notation for (Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide?

The canonical SMILES for (Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide is CCN(C)[C@H](/C(O)=C(\CO)C(N)=O)[C@@H]1C[C@@H]2Cc3c(Cl)c(CN4CCCC[C@@H]4C)cc(O)c3C(=O)C2=C(OC)[C@]1(C)NC.

What is the InChIKey of (Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide?

The InChIKey is XZLXMDLHUCSCTL-JYSOOQPQSA-N. The full InChI is InChI=1S/C32H47ClN4O6/c1-7-36(5)27(28(40)21(16-38)31(34)42)22-13-18-12-20-25(29(41)24(18)30(43-6)32(22,3)35-4)23(39)14-19(26(20)33)15-37-11-9-8-10-17(37)2/h14,17-18,22,27,35,38-40H,7-13,15-16H2,1-6H3,(H2,34,42)/b28-21-/t17-,18-,22-,27-,32+/m0/s1.

What are the key properties of (Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide?

(Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide has a molecular weight of 619.20 g/mol, XLogP of 3.28, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,4S)-4-[(2S,3R,9aR)-8-chloro-5-hydroxy-4-methoxy-3-methyl-3-(methylamino)-7-[[(2S)-2-methylpiperidin-1-yl]methyl]-10-oxo-1,2,9,9a-tetrahydroanthracen-2-yl]-4-[ethyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)but-2-enamide is sourced from PubChem (CID 126663699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).