2-[(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-15'-methoxycarbonyl-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid

C36H43ClN2O7 — CID 156622413

About 2-[(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-15'-methoxycarbonyl-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid

2-[(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-15'-methoxycarbonyl-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid (PubChem CID 156622413) has the molecular formula C36H43ClN2O7 and a molecular weight of 651.20 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-15'-methoxycarbonyl-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-15'-methoxycarbonyl-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid
• PubChem CID: 156622413
• Molecular Formula: C36H43ClN2O7
• Molecular Weight: 651.20 g/mol
• Exact Mass: 650.28
• IUPAC Name: 2-[(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-15'-methoxycarbonyl-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid
• SMILES: COC(=O)[C@]1(CC(=O)O)CC(=O)N(C)CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C36H43ClN2O7/c1-38-15-4-3-7-30(40)27-11-8-24(27)20-39-21-35(14-5-6-23-16-26(37)10-12-28(23)35)22-46-31-13-9-25(17-29(31)39)36(18-32(38)41,19-33(42)43)34(44)45-2/h3,7,9-10,12-13,16-17,24,27,30,40H,4-6,8,11,14-15,18-22H2,1-2H3,(H,42,43)/b7-3-/t24-,27+,30-,35-,36-/m0/s1
• InChIKey: BPYWGQPBUOYMSQ-IQCAZQNDSA-N
• XLogP: 4.89
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.20
LogP ≤ 5	4.89
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 2-[(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-15'-methoxycarbonyl-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid?

The IUPAC name of 2-[(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-15'-methoxycarbonyl-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid (CID 156622413) is 2-[(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-15'-methoxycarbonyl-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid.

What is the SMILES notation for 2-[(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-15'-methoxycarbonyl-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid?

The canonical SMILES for 2-[(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-15'-methoxycarbonyl-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid is COC(=O)[C@]1(CC(=O)O)CC(=O)N(C)CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.

What is the InChIKey of 2-[(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-15'-methoxycarbonyl-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid?

The InChIKey is BPYWGQPBUOYMSQ-IQCAZQNDSA-N. The full InChI is InChI=1S/C36H43ClN2O7/c1-38-15-4-3-7-30(40)27-11-8-24(27)20-39-21-35(14-5-6-23-16-26(37)10-12-28(23)35)22-46-31-13-9-25(17-29(31)39)36(18-32(38)41,19-33(42)43)34(44)45-2/h3,7,9-10,12-13,16-17,24,27,30,40H,4-6,8,11,14-15,18-22H2,1-2H3,(H,42,43)/b7-3-/t24-,27+,30-,35-,36-/m0/s1.

What are the key properties of 2-[(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-15'-methoxycarbonyl-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid?

2-[(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-15'-methoxycarbonyl-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid has a molecular weight of 651.20 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-15'-methoxycarbonyl-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-yl]acetic acid is sourced from PubChem (CID 156622413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).