N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-hydroxy-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]-5-formyl-1-methylpyrrole-3-carboxamide

C39H45ClN4O7S — CID 146261415

About N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-hydroxy-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]-5-formyl-1-methylpyrrole-3-carboxamide

N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-hydroxy-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]-5-formyl-1-methylpyrrole-3-carboxamide (PubChem CID 146261415) has the molecular formula C39H45ClN4O7S and a molecular weight of 749.33 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-hydroxy-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]-5-formyl-1-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-hydroxy-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]-5-formyl-1-methylpyrrole-3-carboxamide
• PubChem CID: 146261415
• Molecular Formula: C39H45ClN4O7S
• Molecular Weight: 749.33 g/mol
• Exact Mass: 748.27
• IUPAC Name: N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-hydroxy-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]-5-formyl-1-methylpyrrole-3-carboxamide
• SMILES: CO[C@H]1/C=C/[C@H](O)[C@H](C)CS(=O)(NC(=O)c2cc(C=O)n(C)c2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H45ClN4O7S/c1-24-21-52(49,42-38(48)28-16-30(20-45)43(2)18-28)41-37(47)26-7-12-36-33(17-26)44(19-27-6-9-31(27)35(50-3)13-11-34(24)46)22-39(23-51-36)14-4-5-25-15-29(40)8-10-32(25)39/h7-8,10-13,15-18,20,24,27,31,34-35,46H,4-6,9,14,19,21-23H2,1-3H3,(H,41,42,47,48,49)/b13-11+/t24-,27+,31-,34+,35+,39+,52?/m1/s1
• InChIKey: DYWPPSHJVCQSHB-UYIUUYBHSA-N
• XLogP: 5.53
• TPSA: 139.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.33
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-hydroxy-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]-5-formyl-1-methylpyrrole-3-carboxamide?

The IUPAC name of N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-hydroxy-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]-5-formyl-1-methylpyrrole-3-carboxamide (CID 146261415) is N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-hydroxy-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]-5-formyl-1-methylpyrrole-3-carboxamide.

What is the SMILES notation for N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-hydroxy-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]-5-formyl-1-methylpyrrole-3-carboxamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-hydroxy-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]-5-formyl-1-methylpyrrole-3-carboxamide is CO[C@H]1/C=C/[C@H](O)[C@H](C)CS(=O)(NC(=O)c2cc(C=O)n(C)c2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-hydroxy-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]-5-formyl-1-methylpyrrole-3-carboxamide?

The InChIKey is DYWPPSHJVCQSHB-UYIUUYBHSA-N. The full InChI is InChI=1S/C39H45ClN4O7S/c1-24-21-52(49,42-38(48)28-16-30(20-45)43(2)18-28)41-37(47)26-7-12-36-33(17-26)44(19-27-6-9-31(27)35(50-3)13-11-34(24)46)22-39(23-51-36)14-4-5-25-15-29(40)8-10-32(25)39/h7-8,10-13,15-18,20,24,27,31,34-35,46H,4-6,9,14,19,21-23H2,1-3H3,(H,41,42,47,48,49)/b13-11+/t24-,27+,31-,34+,35+,39+,52?/m1/s1.

What are the key properties of N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-hydroxy-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]-5-formyl-1-methylpyrrole-3-carboxamide?

N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-hydroxy-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]-5-formyl-1-methylpyrrole-3-carboxamide has a molecular weight of 749.33 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7-chloro-10'-hydroxy-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]-5-formyl-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 146261415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).