methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate

C34H39ClN2O6 — CID 156622536

About methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate

methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate (PubChem CID 156622536) has the molecular formula C34H39ClN2O6 and a molecular weight of 607.15 g/mol. Its IUPAC name is methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate.

Molecular Properties

• Compound Name: methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate
• PubChem CID: 156622536
• Molecular Formula: C34H39ClN2O6
• Molecular Weight: 607.15 g/mol
• Exact Mass: 606.25
• IUPAC Name: methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate
• SMILES: COC(=O)[C@]1(O)CC(=O)N(C)CC/C=C\C(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C34H39ClN2O6/c1-36-15-4-3-7-29(38)26-11-8-23(26)19-37-20-33(14-5-6-22-16-25(35)10-12-27(22)33)21-43-30-13-9-24(17-28(30)37)34(41,18-31(36)39)32(40)42-2/h3,7,9-10,12-13,16-17,23,26,41H,4-6,8,11,14-15,18-21H2,1-2H3/b7-3-/t23-,26+,33-,34-/m0/s1
• InChIKey: VOKYGVVGTFGZKN-WXMMSOAJSA-N
• XLogP: 4.58
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.15
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate?

The IUPAC name of methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate (CID 156622536) is methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate.

What is the SMILES notation for methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate?

The canonical SMILES for methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate is COC(=O)[C@]1(O)CC(=O)N(C)CC/C=C\C(=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.

What is the InChIKey of methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate?

The InChIKey is VOKYGVVGTFGZKN-WXMMSOAJSA-N. The full InChI is InChI=1S/C34H39ClN2O6/c1-36-15-4-3-7-29(38)26-11-8-23(26)19-37-20-33(14-5-6-22-16-25(35)10-12-27(22)33)21-43-30-13-9-24(17-28(30)37)34(41,18-31(36)39)32(40)42-2/h3,7,9-10,12-13,16-17,23,26,41H,4-6,8,11,14-15,18-21H2,1-2H3/b7-3-/t23-,26+,33-,34-/m0/s1.

What are the key properties of methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate?

methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate has a molecular weight of 607.15 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3'R,4S,6'R,8'E,15'S)-7-chloro-15'-hydroxy-12'-methyl-7',13'-dioxospiro[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'-carboxylate is sourced from PubChem (CID 156622536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).