(3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methoxy-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

C36H45ClN2O7S — CID 162455725

About (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methoxy-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'R,12'R)-7-chloro-7'-hydroxy-11'-methoxy-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 162455725) has the molecular formula C36H45ClN2O7S and a molecular weight of 685.28 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methoxy-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'R,12'R)-7-chloro-7'-hydroxy-11'-methoxy-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: 162455725
• Molecular Formula: C36H45ClN2O7S
• Molecular Weight: 685.28 g/mol
• Exact Mass: 684.26
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methoxy-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: CO[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/C36H45ClN2O7S/c1-44-33-8-2-7-31(40)28-12-9-25(28)20-39-21-36(15-3-5-23-17-26(37)11-13-29(23)36)22-46-32-14-10-24(18-30(32)39)35(41)38-47(42,43)34(33)19-27-6-4-16-45-27/h2,7,10-11,13-14,17-18,25,27-28,31,33-34,40H,3-6,8-9,12,15-16,19-22H2,1H3,(H,38,41)/b7-2-/t25-,27+,28+,31-,33+,34+,36-/m0/s1
• InChIKey: RFKLIZXXOWJQMQ-XJUYLSAJSA-N
• XLogP: 5.17
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.28
LogP ≤ 5	5.17
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,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methoxy-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'R,12'R)-7-chloro-7'-hydroxy-11'-methoxy-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 162455725) is (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methoxy-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'R,12'R)-7-chloro-7'-hydroxy-11'-methoxy-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'R,12'R)-7-chloro-7'-hydroxy-11'-methoxy-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 CO[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'R,12'R)-7-chloro-7'-hydroxy-11'-methoxy-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 RFKLIZXXOWJQMQ-XJUYLSAJSA-N. The full InChI is InChI=1S/C36H45ClN2O7S/c1-44-33-8-2-7-31(40)28-12-9-25(28)20-39-21-36(15-3-5-23-17-26(37)11-13-29(23)36)22-46-32-14-10-24(18-30(32)39)35(41)38-47(42,43)34(33)19-27-6-4-16-45-27/h2,7,10-11,13-14,17-18,25,27-28,31,33-34,40H,3-6,8-9,12,15-16,19-22H2,1H3,(H,38,41)/b7-2-/t25-,27+,28+,31-,33+,34+,36-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methoxy-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'R,12'R)-7-chloro-7'-hydroxy-11'-methoxy-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 685.28 g/mol, XLogP of 5.17, 3 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,7'S,8'Z,11'R,12'R)-7-chloro-7'-hydroxy-11'-methoxy-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 162455725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).