methyl 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-13',13',15'-trioxospiro[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]-12'-yl]acetate

C34H41ClN2O7S — CID 157143993

About methyl 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-13',13',15'-trioxospiro[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]-12'-yl]acetate

methyl 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-13',13',15'-trioxospiro[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]-12'-yl]acetate (PubChem CID 157143993) has the molecular formula C34H41ClN2O7S and a molecular weight of 657.23 g/mol. Its IUPAC name is methyl 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-13',13',15'-trioxospiro[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]-12'-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-13',13',15'-trioxospiro[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]-12'-yl]acetate
• PubChem CID: 157143993
• Molecular Formula: C34H41ClN2O7S
• Molecular Weight: 657.23 g/mol
• Exact Mass: 656.23
• IUPAC Name: methyl 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-13',13',15'-trioxospiro[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]-12'-yl]acetate
• SMILES: COC(=O)C[C@@H]1CC/C=C/[C@H](OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C34H41ClN2O7S/c1-42-30-8-4-3-7-26(18-32(38)43-2)45(40,41)36-33(39)23-10-14-31-29(17-23)37(19-24-9-12-27(24)30)20-34(21-44-31)15-5-6-22-16-25(35)11-13-28(22)34/h4,8,10-11,13-14,16-17,24,26-27,30H,3,5-7,9,12,15,18-21H2,1-2H3,(H,36,39)/b8-4+/t24-,26-,27+,30-,34-/m0/s1
• InChIKey: QESWZZIIBAWCSD-LZGFMPQXSA-N
• XLogP: 5.20
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.23
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
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 methyl 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-13',13',15'-trioxospiro[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]-12'-yl]acetate?

The IUPAC name of methyl 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-13',13',15'-trioxospiro[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]-12'-yl]acetate (CID 157143993) is methyl 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-13',13',15'-trioxospiro[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]-12'-yl]acetate.

What is the SMILES notation for methyl 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-13',13',15'-trioxospiro[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]-12'-yl]acetate?

The canonical SMILES for methyl 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-13',13',15'-trioxospiro[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]-12'-yl]acetate is COC(=O)C[C@@H]1CC/C=C/[C@H](OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of methyl 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-13',13',15'-trioxospiro[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]-12'-yl]acetate?

The InChIKey is QESWZZIIBAWCSD-LZGFMPQXSA-N. The full InChI is InChI=1S/C34H41ClN2O7S/c1-42-30-8-4-3-7-26(18-32(38)43-2)45(40,41)36-33(39)23-10-14-31-29(17-23)37(19-24-9-12-27(24)30)20-34(21-44-31)15-5-6-22-16-25(35)11-13-28(22)34/h4,8,10-11,13-14,16-17,24,26-27,30H,3,5-7,9,12,15,18-21H2,1-2H3,(H,36,39)/b8-4+/t24-,26-,27+,30-,34-/m0/s1.

What are the key properties of methyl 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-13',13',15'-trioxospiro[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]-12'-yl]acetate?

methyl 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-13',13',15'-trioxospiro[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]-12'-yl]acetate has a molecular weight of 657.23 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3'R,4S,6'R,7'S,8'E,12'S)-7-chloro-7'-methoxy-13',13',15'-trioxospiro[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]-12'-yl]acetate is sourced from PubChem (CID 157143993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).