(3'R,4S,6'R,8'E,12'R)-7-chloro-12'-(2-hydroxy-3-methoxypropyl)-7'-methoxy-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

C35H45ClN2O7S — CID 166675153

About (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-(2-hydroxy-3-methoxypropyl)-7'-methoxy-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,8'E,12'R)-7-chloro-12'-(2-hydroxy-3-methoxypropyl)-7'-methoxy-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 166675153) has the molecular formula C35H45ClN2O7S and a molecular weight of 673.27 g/mol. Its IUPAC name is (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-(2-hydroxy-3-methoxypropyl)-7'-methoxy-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,8'E,12'R)-7-chloro-12'-(2-hydroxy-3-methoxypropyl)-7'-methoxy-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: 166675153
• Molecular Formula: C35H45ClN2O7S
• Molecular Weight: 673.27 g/mol
• Exact Mass: 672.26
• IUPAC Name: (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-(2-hydroxy-3-methoxypropyl)-7'-methoxy-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(O)C[C@H]1CC/C=C/C(OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C35H45ClN2O7S/c1-43-20-27(39)18-28-7-3-4-8-32(44-2)29-12-9-25(29)19-38-21-35(15-5-6-23-16-26(36)11-13-30(23)35)22-45-33-14-10-24(17-31(33)38)34(40)37-46(28,41)42/h4,8,10-11,13-14,16-17,25,27-29,32,39H,3,5-7,9,12,15,18-22H2,1-2H3,(H,37,40)/b8-4+/t25-,27?,28+,29+,32?,35-/m0/s1
• InChIKey: OZQDHRUETIJONK-KDAILFSISA-N
• XLogP: 5.03
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.27
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
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,8'E,12'R)-7-chloro-12'-(2-hydroxy-3-methoxypropyl)-7'-methoxy-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,8'E,12'R)-7-chloro-12'-(2-hydroxy-3-methoxypropyl)-7'-methoxy-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 166675153) is (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-(2-hydroxy-3-methoxypropyl)-7'-methoxy-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,8'E,12'R)-7-chloro-12'-(2-hydroxy-3-methoxypropyl)-7'-methoxy-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,8'E,12'R)-7-chloro-12'-(2-hydroxy-3-methoxypropyl)-7'-methoxy-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(O)C[C@H]1CC/C=C/C(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,8'E,12'R)-7-chloro-12'-(2-hydroxy-3-methoxypropyl)-7'-methoxy-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 OZQDHRUETIJONK-KDAILFSISA-N. The full InChI is InChI=1S/C35H45ClN2O7S/c1-43-20-27(39)18-28-7-3-4-8-32(44-2)29-12-9-25(29)19-38-21-35(15-5-6-23-16-26(36)11-13-30(23)35)22-45-33-14-10-24(17-31(33)38)34(40)37-46(28,41)42/h4,8,10-11,13-14,16-17,25,27-29,32,39H,3,5-7,9,12,15,18-22H2,1-2H3,(H,37,40)/b8-4+/t25-,27?,28+,29+,32?,35-/m0/s1.

What are the key properties of (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-(2-hydroxy-3-methoxypropyl)-7'-methoxy-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,8'E,12'R)-7-chloro-12'-(2-hydroxy-3-methoxypropyl)-7'-methoxy-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 673.27 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-(2-hydroxy-3-methoxypropyl)-7'-methoxy-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 166675153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).