(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one

C43H52ClN3O5S — CID 138670495

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one (PubChem CID 138670495) has the molecular formula C43H52ClN3O5S and a molecular weight of 758.43 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one
• PubChem CID: 138670495
• Molecular Formula: C43H52ClN3O5S
• Molecular Weight: 758.43 g/mol
• Exact Mass: 757.33
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one
• SMILES: CO[C@@]1(CN2CCc3ccccc3C2)/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/C43H52ClN3O5S/c1-29-8-6-20-43(51-3,27-46-21-18-31-9-4-5-10-34(31)24-46)38-15-12-35(38)25-47-26-42(19-7-11-32-22-36(44)14-16-37(32)42)28-52-40-17-13-33(23-39(40)47)41(48)45-53(49,50)30(29)2/h4-6,9-10,13-14,16-17,20,22-23,29-30,35,38H,7-8,11-12,15,18-19,21,24-28H2,1-3H3,(H,45,48)/b20-6+/t29-,30+,35-,38+,42-,43+/m0/s1
• InChIKey: AZLHPPRIAIYZTO-XQWZUPIZSA-N
• XLogP: 7.33
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.43
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one (CID 138670495) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one is CO[C@@]1(CN2CCc3ccccc3C2)/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'S,8'E,11'S,12'R)-7-chloro-7'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one?

The InChIKey is AZLHPPRIAIYZTO-XQWZUPIZSA-N. The full InChI is InChI=1S/C43H52ClN3O5S/c1-29-8-6-20-43(51-3,27-46-21-18-31-9-4-5-10-34(31)24-46)38-15-12-35(38)25-47-26-42(19-7-11-32-22-36(44)14-16-37(32)42)28-52-40-17-13-33(23-39(40)47)41(48)45-53(49,50)30(29)2/h4-6,9-10,13-14,16-17,20,22-23,29-30,35,38H,7-8,11-12,15,18-19,21,24-28H2,1-3H3,(H,45,48)/b20-6+/t29-,30+,35-,38+,42-,43+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one?

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one has a molecular weight of 758.43 g/mol, XLogP of 7.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one is sourced from PubChem (CID 138670495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).