methyl (3'R,4S,6'R,7'S,8'Z,15'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-15'-(hydroxymethyl)-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'-carboxylate

C41H57ClN2O6Si — CID 156622500

About methyl (3'R,4S,6'R,7'S,8'Z,15'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-15'-(hydroxymethyl)-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'-carboxylate

methyl (3'R,4S,6'R,7'S,8'Z,15'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-15'-(hydroxymethyl)-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'-carboxylate (PubChem CID 156622500) has the molecular formula C41H57ClN2O6Si and a molecular weight of 737.45 g/mol. Its IUPAC name is methyl (3'R,4S,6'R,7'S,8'Z,15'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-15'-(hydroxymethyl)-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'-carboxylate.

Molecular Properties

• Compound Name: methyl (3'R,4S,6'R,7'S,8'Z,15'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-15'-(hydroxymethyl)-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'-carboxylate
• PubChem CID: 156622500
• Molecular Formula: C41H57ClN2O6Si
• Molecular Weight: 737.45 g/mol
• Exact Mass: 736.37
• IUPAC Name: methyl (3'R,4S,6'R,7'S,8'Z,15'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-15'-(hydroxymethyl)-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'-carboxylate
• SMILES: COC(=O)[C@@]1(CO)CC(=O)N(C)CC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C41H57ClN2O6Si/c1-39(2,3)51(6,7)50-35-12-8-9-20-43(4)37(46)23-41(26-45,38(47)48-5)30-14-18-36-34(22-30)44(24-29-13-16-32(29)35)25-40(27-49-36)19-10-11-28-21-31(42)15-17-33(28)40/h8,12,14-15,17-18,21-22,29,32,35,45H,9-11,13,16,19-20,23-27H2,1-7H3/b12-8+/t29-,32+,35-,40-,41+/m0/s1
• InChIKey: QVKLPDZDYZFFON-YCUDHDMGSA-N
• XLogP: 7.44
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.45
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3'R,4S,6'R,7'S,8'Z,15'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-15'-(hydroxymethyl)-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'-carboxylate?

The IUPAC name of methyl (3'R,4S,6'R,7'S,8'Z,15'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-15'-(hydroxymethyl)-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'-carboxylate (CID 156622500) is methyl (3'R,4S,6'R,7'S,8'Z,15'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-15'-(hydroxymethyl)-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'-carboxylate.

What is the SMILES notation for methyl (3'R,4S,6'R,7'S,8'Z,15'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-15'-(hydroxymethyl)-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'-carboxylate?

The canonical SMILES for methyl (3'R,4S,6'R,7'S,8'Z,15'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-15'-(hydroxymethyl)-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'-carboxylate is COC(=O)[C@@]1(CO)CC(=O)N(C)CC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.

What is the InChIKey of methyl (3'R,4S,6'R,7'S,8'Z,15'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-15'-(hydroxymethyl)-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'-carboxylate?

The InChIKey is QVKLPDZDYZFFON-YCUDHDMGSA-N. The full InChI is InChI=1S/C41H57ClN2O6Si/c1-39(2,3)51(6,7)50-35-12-8-9-20-43(4)37(46)23-41(26-45,38(47)48-5)30-14-18-36-34(22-30)44(24-29-13-16-32(29)35)25-40(27-49-36)19-10-11-28-21-31(42)15-17-33(28)40/h8,12,14-15,17-18,21-22,29,32,35,45H,9-11,13,16,19-20,23-27H2,1-7H3/b12-8+/t29-,32+,35-,40-,41+/m0/s1.

What are the key properties of methyl (3'R,4S,6'R,7'S,8'Z,15'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-15'-(hydroxymethyl)-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'-carboxylate?

methyl (3'R,4S,6'R,7'S,8'Z,15'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-15'-(hydroxymethyl)-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'-carboxylate has a molecular weight of 737.45 g/mol, XLogP of 7.44, 4 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,7'S,8'Z,15'S)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-15'-(hydroxymethyl)-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'-carboxylate is sourced from PubChem (CID 156622500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).