(6S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1,6-dimethoxy-6,7-dihydro-5H-pyrrolizine-2-carboxamide;molecular hydrogen

C42H53ClN4O7S — CID 157401747

About (6S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1,6-dimethoxy-6,7-dihydro-5H-pyrrolizine-2-carboxamide;molecular hydrogen

(6S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1,6-dimethoxy-6,7-dihydro-5H-pyrrolizine-2-carboxamide;molecular hydrogen (PubChem CID 157401747) has the molecular formula C42H53ClN4O7S and a molecular weight of 793.43 g/mol. Its IUPAC name is (6S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1,6-dimethoxy-6,7-dihydro-5H-pyrrolizine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (6S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1,6-dimethoxy-6,7-dihydro-5H-pyrrolizine-2-carboxamide;molecular hydrogen
• PubChem CID: 157401747
• Molecular Formula: C42H53ClN4O7S
• Molecular Weight: 793.43 g/mol
• Exact Mass: 792.33
• IUPAC Name: (6S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1,6-dimethoxy-6,7-dihydro-5H-pyrrolizine-2-carboxamide;molecular hydrogen
• SMILES: COc1c(C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)cn2c1C[C@H](OC)C2.[H][H]
• InChI: InChI=1S/C42H51ClN4O7S.H2/c1-26-7-5-9-37(52-3)32-13-10-29(32)20-47-24-42(16-6-8-27-17-30(43)12-14-34(27)42)25-54-38-15-11-28(18-35(38)47)40(48)44-55(50,23-26)45-41(49)33-22-46-21-31(51-2)19-36(46)39(33)53-4;/h5,9,11-12,14-15,17-18,22,26,29,31-32,37H,6-8,10,13,16,19-21,23-25H2,1-4H3,(H,44,45,48,49,50);1H/b9-5+;/t26-,29-,31-,32+,37-,42-,55?;/m0./s1
• InChIKey: BNGDELIDJPIGQP-HPLAKVOYSA-N
• XLogP: 7.03
• TPSA: 120.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.43
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1,6-dimethoxy-6,7-dihydro-5H-pyrrolizine-2-carboxamide;molecular hydrogen?

The IUPAC name of (6S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1,6-dimethoxy-6,7-dihydro-5H-pyrrolizine-2-carboxamide;molecular hydrogen (CID 157401747) is (6S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1,6-dimethoxy-6,7-dihydro-5H-pyrrolizine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for (6S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1,6-dimethoxy-6,7-dihydro-5H-pyrrolizine-2-carboxamide;molecular hydrogen?

The canonical SMILES for (6S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1,6-dimethoxy-6,7-dihydro-5H-pyrrolizine-2-carboxamide;molecular hydrogen is COc1c(C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)cn2c1C[C@H](OC)C2.[H][H].

What is the InChIKey of (6S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1,6-dimethoxy-6,7-dihydro-5H-pyrrolizine-2-carboxamide;molecular hydrogen?

The InChIKey is BNGDELIDJPIGQP-HPLAKVOYSA-N. The full InChI is InChI=1S/C42H51ClN4O7S.H2/c1-26-7-5-9-37(52-3)32-13-10-29(32)20-47-24-42(16-6-8-27-17-30(43)12-14-34(27)42)25-54-38-15-11-28(18-35(38)47)40(48)44-55(50,23-26)45-41(49)33-22-46-21-31(51-2)19-36(46)39(33)53-4;/h5,9,11-12,14-15,17-18,22,26,29,31-32,37H,6-8,10,13,16,19-21,23-25H2,1-4H3,(H,44,45,48,49,50);1H/b9-5+;/t26-,29-,31-,32+,37-,42-,55?;/m0./s1.

What are the key properties of (6S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1,6-dimethoxy-6,7-dihydro-5H-pyrrolizine-2-carboxamide;molecular hydrogen?

(6S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1,6-dimethoxy-6,7-dihydro-5H-pyrrolizine-2-carboxamide;molecular hydrogen has a molecular weight of 793.43 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1,6-dimethoxy-6,7-dihydro-5H-pyrrolizine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 157401747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).