(3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'R,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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

C80H94Cl2N4O12S2 — CID 162155126

About (3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'R,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'R,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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 162155126) has the molecular formula C80H94Cl2N4O12S2 and a molecular weight of 1438.69 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'R,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'R,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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: 162155126
• Molecular Formula: C80H94Cl2N4O12S2
• Molecular Weight: 1438.69 g/mol
• Exact Mass: 1436.57
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'R,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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: CO[C@@]1(CO)/C=C/C[C@H](C)[C@H](Cc2ccccc2)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@]1(CO)/C=C/C[C@H](C)[C@H](Cc2ccccc2)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/2C40H47ClN2O6S/c2*1-27-8-6-19-40(25-44,48-2)34-15-12-31(34)23-43-24-39(18-7-11-29-21-32(41)14-16-33(29)39)26-49-36-17-13-30(22-35(36)43)38(45)42-50(46,47)37(27)20-28-9-4-3-5-10-28/h2*3-6,9-10,13-14,16-17,19,21-22,27,31,34,37,44H,7-8,11-12,15,18,20,23-26H2,1-2H3,(H,42,45)/b2*19-6+/t27-,31-,34+,37-,39-,40+;27-,31-,34+,37-,39-,40-/m00/s1
• InChIKey: ZLSJQOBKPRBVOS-ZEQKBLDBSA-N
• XLogP: 12.97
• TPSA: 210.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.69
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'R,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'R,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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 162155126) is (3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'R,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'R,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'R,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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 CO[C@@]1(CO)/C=C/C[C@H](C)[C@H](Cc2ccccc2)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@]1(CO)/C=C/C[C@H](C)[C@H](Cc2ccccc2)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'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'R,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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 ZLSJQOBKPRBVOS-ZEQKBLDBSA-N. The full InChI is InChI=1S/2C40H47ClN2O6S/c2*1-27-8-6-19-40(25-44,48-2)34-15-12-31(34)23-43-24-39(18-7-11-29-21-32(41)14-16-33(29)39)26-49-36-17-13-30(22-35(36)43)38(45)42-50(46,47)37(27)20-28-9-4-3-5-10-28/h2*3-6,9-10,13-14,16-17,19,21-22,27,31,34,37,44H,7-8,11-12,15,18,20,23-26H2,1-2H3,(H,42,45)/b2*19-6+/t27-,31-,34+,37-,39-,40+;27-,31-,34+,37-,39-,40-/m00/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'R,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'R,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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 1438.69 g/mol, XLogP of 12.97, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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'R,8'E,11'S,12'S)-12'-benzyl-7-chloro-7'-(hydroxymethyl)-7'-methoxy-11'-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 162155126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).