(3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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

C36H45ClN2O6S — CID 159105169

About (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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 159105169) has the molecular formula C36H45ClN2O6S and a molecular weight of 669.28 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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: 159105169
• Molecular Formula: C36H45ClN2O6S
• Molecular Weight: 669.28 g/mol
• Exact Mass: 668.27
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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: C[C@H]1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C[C@H]1CCCO1
• InChI: InChI=1S/C36H45ClN2O6S/c1-23-5-2-8-32(40)29-12-9-26(29)20-39-21-36(15-3-6-24-17-27(37)11-13-30(24)36)22-45-33-14-10-25(18-31(33)39)35(41)38-46(42,43)34(23)19-28-7-4-16-44-28/h2,8,10-11,13-14,17-18,23,26,28-29,32,34,40H,3-7,9,12,15-16,19-22H2,1H3,(H,38,41)/b8-2-/t23-,26-,28+,29+,32-,34+,36-/m0/s1
• InChIKey: AGDYBNURVNQIES-XCRHBWFKSA-N
• XLogP: 5.79
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.28
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
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,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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 159105169) is (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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 C[C@H]1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C[C@H]1CCCO1.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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 AGDYBNURVNQIES-XCRHBWFKSA-N. The full InChI is InChI=1S/C36H45ClN2O6S/c1-23-5-2-8-32(40)29-12-9-26(29)20-39-21-36(15-3-6-24-17-27(37)11-13-30(24)36)22-45-33-14-10-25(18-31(33)39)35(41)38-46(42,43)34(23)19-28-7-4-16-44-28/h2,8,10-11,13-14,17-18,23,26,28-29,32,34,40H,3-7,9,12,15-16,19-22H2,1H3,(H,38,41)/b8-2-/t23-,26-,28+,29+,32-,34+,36-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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 669.28 g/mol, XLogP of 5.79, 2 rotatable bonds, 2 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,11'S,12'R)-7-chloro-7'-hydroxy-11'-methyl-13',13'-dioxo-12'-[[(2R)-oxolan-2-yl]methyl]spiro[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 159105169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).