(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;(2S,6R)-2,6-dimethyl-1-propan-2-ylpiperazine

C43H61ClN4O6S — CID 159509381

About (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;(2S,6R)-2,6-dimethyl-1-propan-2-ylpiperazine

(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;(2S,6R)-2,6-dimethyl-1-propan-2-ylpiperazine (PubChem CID 159509381) has the molecular formula C43H61ClN4O6S and a molecular weight of 797.50 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;(2S,6R)-2,6-dimethyl-1-propan-2-ylpiperazine.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;(2S,6R)-2,6-dimethyl-1-propan-2-ylpiperazine
• PubChem CID: 159509381
• Molecular Formula: C43H61ClN4O6S
• Molecular Weight: 797.50 g/mol
• Exact Mass: 796.40
• IUPAC Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;(2S,6R)-2,6-dimethyl-1-propan-2-ylpiperazine
• SMILES: CC(C)N1[C@H](C)CNC[C@@H]1C.CO[C@]1(C=O)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C34H41ClN2O6S.C9H20N2/c1-22-6-4-15-34(20-38,42-3)29-11-8-26(29)18-37-19-33(14-5-7-24-16-27(35)10-12-28(24)33)21-43-31-13-9-25(17-30(31)37)32(39)36-44(40,41)23(22)2;1-7(2)11-8(3)5-10-6-9(11)4/h4,9-10,12-13,15-17,20,22-23,26,29H,5-8,11,14,18-19,21H2,1-3H3,(H,36,39);7-10H,5-6H2,1-4H3/b15-4+;/t22-,23+,26-,29+,33-,34-;8-,9+/m0./s1
• InChIKey: MAKDRWJYURRPGD-PWXBEHLQSA-N
• XLogP: 6.54
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.50
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;(2S,6R)-2,6-dimethyl-1-propan-2-ylpiperazine?

The IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;(2S,6R)-2,6-dimethyl-1-propan-2-ylpiperazine (CID 159509381) is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;(2S,6R)-2,6-dimethyl-1-propan-2-ylpiperazine.

What is the SMILES notation for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;(2S,6R)-2,6-dimethyl-1-propan-2-ylpiperazine?

The canonical SMILES for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;(2S,6R)-2,6-dimethyl-1-propan-2-ylpiperazine is CC(C)N1[C@H](C)CNC[C@@H]1C.CO[C@]1(C=O)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;(2S,6R)-2,6-dimethyl-1-propan-2-ylpiperazine?

The InChIKey is MAKDRWJYURRPGD-PWXBEHLQSA-N. The full InChI is InChI=1S/C34H41ClN2O6S.C9H20N2/c1-22-6-4-15-34(20-38,42-3)29-11-8-26(29)18-37-19-33(14-5-7-24-16-27(35)10-12-28(24)33)21-43-31-13-9-25(17-30(31)37)32(39)36-44(40,41)23(22)2;1-7(2)11-8(3)5-10-6-9(11)4/h4,9-10,12-13,15-17,20,22-23,26,29H,5-8,11,14,18-19,21H2,1-3H3,(H,36,39);7-10H,5-6H2,1-4H3/b15-4+;/t22-,23+,26-,29+,33-,34-;8-,9+/m0./s1.

What are the key properties of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;(2S,6R)-2,6-dimethyl-1-propan-2-ylpiperazine?

(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;(2S,6R)-2,6-dimethyl-1-propan-2-ylpiperazine has a molecular weight of 797.50 g/mol, XLogP of 6.54, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;(2S,6R)-2,6-dimethyl-1-propan-2-ylpiperazine is sourced from PubChem (CID 159509381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).