(3'R,4S,6'R,7'S,8'Z,10'R,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-10'-methyl-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

C35H45ClN2O6S — CID 162456604

About (3'R,4S,6'R,7'S,8'Z,10'R,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-10'-methyl-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'Z,10'R,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-10'-methyl-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 162456604) has the molecular formula C35H45ClN2O6S and a molecular weight of 657.27 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,10'R,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-10'-methyl-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'Z,10'R,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-10'-methyl-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: 162456604
• Molecular Formula: C35H45ClN2O6S
• Molecular Weight: 657.27 g/mol
• Exact Mass: 656.27
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,10'R,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-10'-methyl-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: COCC[C@H]1C[C@@H](C)/C=C\[C@H](OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C35H45ClN2O6S/c1-23-6-12-32(43-3)29-10-7-26(29)20-38-21-35(15-4-5-24-18-27(36)9-11-30(24)35)22-44-33-13-8-25(19-31(33)38)34(39)37-45(40,41)28(17-23)14-16-42-2/h6,8-9,11-13,18-19,23,26,28-29,32H,4-5,7,10,14-17,20-22H2,1-3H3,(H,37,39)/b12-6-/t23-,26-,28-,29+,32-,35-/m0/s1
• InChIKey: POXQTQKMPGJRAX-KAWPXBBCSA-N
• XLogP: 5.91
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.27
LogP ≤ 5	5.91
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'Z,10'R,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-10'-methyl-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'Z,10'R,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-10'-methyl-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 162456604) is (3'R,4S,6'R,7'S,8'Z,10'R,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-10'-methyl-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'Z,10'R,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-10'-methyl-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'Z,10'R,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-10'-methyl-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 COCC[C@H]1C[C@@H](C)/C=C\[C@H](OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,10'R,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-10'-methyl-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 POXQTQKMPGJRAX-KAWPXBBCSA-N. The full InChI is InChI=1S/C35H45ClN2O6S/c1-23-6-12-32(43-3)29-10-7-26(29)20-38-21-35(15-4-5-24-18-27(36)9-11-30(24)35)22-44-33-13-8-25(19-31(33)38)34(39)37-45(40,41)28(17-23)14-16-42-2/h6,8-9,11-13,18-19,23,26,28-29,32H,4-5,7,10,14-17,20-22H2,1-3H3,(H,37,39)/b12-6-/t23-,26-,28-,29+,32-,35-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,10'R,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-10'-methyl-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'Z,10'R,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-10'-methyl-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 657.27 g/mol, XLogP of 5.91, 4 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'Z,10'R,12'R)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-10'-methyl-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 162456604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).