(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxo-12'-[[(2S)-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

C37H47ClN2O6S — CID 162455634

About (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxo-12'-[[(2S)-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'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxo-12'-[[(2S)-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 162455634) has the molecular formula C37H47ClN2O6S and a molecular weight of 683.31 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxo-12'-[[(2S)-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'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxo-12'-[[(2S)-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: 162455634
• Molecular Formula: C37H47ClN2O6S
• Molecular Weight: 683.31 g/mol
• Exact Mass: 682.28
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxo-12'-[[(2S)-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]1/C=C\C[C@H](C)[C@H](C[C@@H]2CCCO2)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/C37H47ClN2O6S/c1-24-6-3-9-33(44-2)30-13-10-27(30)21-40-22-37(16-4-7-25-18-28(38)12-14-31(25)37)23-46-34-15-11-26(19-32(34)40)36(41)39-47(42,43)35(24)20-29-8-5-17-45-29/h3,9,11-12,14-15,18-19,24,27,29-30,33,35H,4-8,10,13,16-17,20-23H2,1-2H3,(H,39,41)/b9-3-/t24-,27-,29-,30+,33-,35-,37-/m0/s1
• InChIKey: QRFTVWGQZJRXMK-HSUVIMOHSA-N
• XLogP: 6.45
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.31
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
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'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxo-12'-[[(2S)-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'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxo-12'-[[(2S)-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 162455634) is (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxo-12'-[[(2S)-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'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxo-12'-[[(2S)-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'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxo-12'-[[(2S)-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]1/C=C\C[C@H](C)[C@H](C[C@@H]2CCCO2)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'Z,11'S,12'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxo-12'-[[(2S)-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 QRFTVWGQZJRXMK-HSUVIMOHSA-N. The full InChI is InChI=1S/C37H47ClN2O6S/c1-24-6-3-9-33(44-2)30-13-10-27(30)21-40-22-37(16-4-7-25-18-28(38)12-14-31(25)37)23-46-34-15-11-26(19-32(34)40)36(41)39-47(42,43)35(24)20-29-8-5-17-45-29/h3,9,11-12,14-15,18-19,24,27,29-30,33,35H,4-8,10,13,16-17,20-23H2,1-2H3,(H,39,41)/b9-3-/t24-,27-,29-,30+,33-,35-,37-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxo-12'-[[(2S)-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'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxo-12'-[[(2S)-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 683.31 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 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'S)-7-chloro-7'-methoxy-11'-methyl-13',13'-dioxo-12'-[[(2S)-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 162455634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).