methyl 2-[(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]acetate

C35H43ClN2O7S — CID 140924540

About methyl 2-[(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]acetate

methyl 2-[(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]acetate (PubChem CID 140924540) has the molecular formula C35H43ClN2O7S and a molecular weight of 671.26 g/mol. Its IUPAC name is methyl 2-[(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]acetate
• PubChem CID: 140924540
• Molecular Formula: C35H43ClN2O7S
• Molecular Weight: 671.26 g/mol
• Exact Mass: 670.25
• IUPAC Name: methyl 2-[(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]acetate
• SMILES: COC(=O)CC1(O)/C=C/C[C@H](C)[C@@H](C)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/C35H43ClN2O7S/c1-22-6-4-15-35(41,18-32(39)44-3)29-11-8-26(29)19-38-20-34(14-5-7-24-16-27(36)10-12-28(24)34)21-45-31-13-9-25(17-30(31)38)33(40)37-46(42,43)23(22)2/h4,9-10,12-13,15-17,22-23,26,29,41H,5-8,11,14,18-21H2,1-3H3,(H,37,40)/b15-4+/t22-,23+,26-,29+,34-,35?/m0/s1
• InChIKey: FLCCBBNXEMVPNG-FNUAIOTESA-N
• XLogP: 5.18
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.26
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
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,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]acetate?

The IUPAC name of methyl 2-[(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]acetate (CID 140924540) is methyl 2-[(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]acetate.

What is the SMILES notation for methyl 2-[(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]acetate?

The canonical SMILES for methyl 2-[(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]acetate is COC(=O)CC1(O)/C=C/C[C@H](C)[C@@H](C)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 methyl 2-[(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]acetate?

The InChIKey is FLCCBBNXEMVPNG-FNUAIOTESA-N. The full InChI is InChI=1S/C35H43ClN2O7S/c1-22-6-4-15-35(41,18-32(39)44-3)29-11-8-26(29)19-38-20-34(14-5-7-24-16-27(36)10-12-28(24)34)21-45-31-13-9-25(17-30(31)38)33(40)37-46(42,43)23(22)2/h4,9-10,12-13,15-17,22-23,26,29,41H,5-8,11,14,18-21H2,1-3H3,(H,37,40)/b15-4+/t22-,23+,26-,29+,34-,35?/m0/s1.

What are the key properties of methyl 2-[(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]acetate?

methyl 2-[(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]acetate has a molecular weight of 671.26 g/mol, XLogP of 5.18, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-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]-7'-yl]acetate is sourced from PubChem (CID 140924540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).