(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-(3-methoxycyclobutyl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

C38H48ClN3O6S — CID 161376055

About (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-(3-methoxycyclobutyl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-(3-methoxycyclobutyl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (PubChem CID 161376055) has the molecular formula C38H48ClN3O6S and a molecular weight of 710.34 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-(3-methoxycyclobutyl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-(3-methoxycyclobutyl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• PubChem CID: 161376055
• Molecular Formula: C38H48ClN3O6S
• Molecular Weight: 710.34 g/mol
• Exact Mass: 709.30
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-(3-methoxycyclobutyl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• SMILES: COC1CC(C(=O)C[S@@]2(=O)=NC(=O)c3ccc4c(n3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)C1
• InChI: InChI=1S/C38H48ClN3O6S/c1-24-6-4-8-34(47-3)30-11-9-26(30)19-42-22-38(15-5-7-25-16-28(39)10-12-31(25)38)23-48-35-14-13-32(40-36(35)42)37(44)41-49(45,20-24)21-33(43)27-17-29(18-27)46-2/h4,8,10,12-14,16,24,26-27,29-30,34H,5-7,9,11,15,17-23H2,1-3H3/b8-4+/t24-,26-,27?,29?,30+,34-,38-,49+/m0/s1
• InChIKey: VRCFDCFZKFYACO-MKENUYQHSA-N
• XLogP: 6.45
• TPSA: 107.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.34
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,13'R)-7-chloro-7'-methoxy-13'-[2-(3-methoxycyclobutyl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-(3-methoxycyclobutyl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (CID 161376055) is (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-(3-methoxycyclobutyl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-(3-methoxycyclobutyl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-(3-methoxycyclobutyl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is COC1CC(C(=O)C[S@@]2(=O)=NC(=O)c3ccc4c(n3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)C1.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-(3-methoxycyclobutyl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The InChIKey is VRCFDCFZKFYACO-MKENUYQHSA-N. The full InChI is InChI=1S/C38H48ClN3O6S/c1-24-6-4-8-34(47-3)30-11-9-26(30)19-42-22-38(15-5-7-25-16-28(39)10-12-31(25)38)23-48-35-14-13-32(40-36(35)42)37(44)41-49(45,20-24)21-33(43)27-17-29(18-27)46-2/h4,8,10,12-14,16,24,26-27,29-30,34H,5-7,9,11,15,17-23H2,1-3H3/b8-4+/t24-,26-,27?,29?,30+,34-,38-,49+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-(3-methoxycyclobutyl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-(3-methoxycyclobutyl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one has a molecular weight of 710.34 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-13'-[2-(3-methoxycyclobutyl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is sourced from PubChem (CID 161376055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).