(1S)-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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide

C38H46ClN3O6S — CID 146261570

About (1S)-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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide

(1S)-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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 146261570) has the molecular formula C38H46ClN3O6S and a molecular weight of 708.32 g/mol. Its IUPAC name is (1S)-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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 146261570
• Molecular Formula: C38H46ClN3O6S
• Molecular Weight: 708.32 g/mol
• Exact Mass: 707.28
• IUPAC Name: (1S)-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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)[C@]23COCC2C3)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H46ClN3O6S/c1-24-5-3-7-33(46-2)30-11-8-27(30)18-42-21-37(14-4-6-25-15-29(39)10-12-31(25)37)22-48-34-13-9-26(16-32(34)42)35(43)40-49(45,20-24)41-36(44)38-17-28(38)19-47-23-38/h3,7,9-10,12-13,15-16,24,27-28,30,33H,4-6,8,11,14,17-23H2,1-2H3,(H,40,41,43,44,45)/b7-3+/t24-,27-,28?,30+,33-,37-,38+,49?/m0/s1
• InChIKey: QMDLZYQVHWRJSC-OHOFJBLPSA-N
• XLogP: 6.13
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.32
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of (1S)-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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide (CID 146261570) is (1S)-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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide.

What is the SMILES notation for (1S)-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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide?

The canonical SMILES for (1S)-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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide is CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)[C@]23COCC2C3)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (1S)-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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide?

The InChIKey is QMDLZYQVHWRJSC-OHOFJBLPSA-N. The full InChI is InChI=1S/C38H46ClN3O6S/c1-24-5-3-7-33(46-2)30-11-8-27(30)18-42-21-37(14-4-6-25-15-29(39)10-12-31(25)37)22-48-34-13-9-26(16-32(34)42)35(43)40-49(45,20-24)41-36(44)38-17-28(38)19-47-23-38/h3,7,9-10,12-13,15-16,24,27-28,30,33H,4-6,8,11,14,17-23H2,1-2H3,(H,40,41,43,44,45)/b7-3+/t24-,27-,28?,30+,33-,37-,38+,49?/m0/s1.

What are the key properties of (1S)-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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide?

(1S)-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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 708.32 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-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]-3-oxabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 146261570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).