(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13'-[2-[1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrol-3-yl]-2-oxoethyl]-13'-oxospiro[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]-15'-one;5-formyl-1-methylpyrrole-3-carboxylic acid;1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrole-3-carboxylic acid

C66H86ClN7O12S — CID 158587300

About (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13'-[2-[1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrol-3-yl]-2-oxoethyl]-13'-oxospiro[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]-15'-one;5-formyl-1-methylpyrrole-3-carboxylic acid;1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrole-3-carboxylic acid

(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13'-[2-[1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrol-3-yl]-2-oxoethyl]-13'-oxospiro[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]-15'-one;5-formyl-1-methylpyrrole-3-carboxylic acid;1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrole-3-carboxylic acid (PubChem CID 158587300) has the molecular formula C66H86ClN7O12S and a molecular weight of 1236.97 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13'-[2-[1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrol-3-yl]-2-oxoethyl]-13'-oxospiro[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]-15'-one;5-formyl-1-methylpyrrole-3-carboxylic acid;1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13'-[2-[1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrol-3-yl]-2-oxoethyl]-13'-oxospiro[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]-15'-one;5-formyl-1-methylpyrrole-3-carboxylic acid;1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrole-3-carboxylic acid
• PubChem CID: 158587300
• Molecular Formula: C66H86ClN7O12S
• Molecular Weight: 1236.97 g/mol
• Exact Mass: 1235.57
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13'-[2-[1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrol-3-yl]-2-oxoethyl]-13'-oxospiro[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]-15'-one;5-formyl-1-methylpyrrole-3-carboxylic acid;1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrole-3-carboxylic acid
• SMILES: CN(Cc1cc(C(=O)O)cn1C)C1CCOCC1.CO[C@H]1/C=C/C[C@H](C)C[S@@](=O)(CC(=O)c2cc(CN(C)C3CCOCC3)n(C)c2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.Cn1cc(C(=O)O)cc1C=O
• InChI: InChI=1S/C46H59ClN4O6S.C13H20N2O3.C7H7NO3/c1-31-7-5-9-43(55-4)39-13-10-34(39)25-51-29-46(18-6-8-32-21-36(47)12-14-40(32)46)30-57-44-15-11-33(23-41(44)51)45(53)48-58(54,27-31)28-42(52)35-22-38(49(2)24-35)26-50(3)37-16-19-56-20-17-37;1-14-8-10(13(16)17)7-12(14)9-15(2)11-3-5-18-6-4-11;1-8-3-5(7(10)11)2-6(8)4-9/h5,9,11-12,14-15,21-24,31,34,37,39,43H,6-8,10,13,16-20,25-30H2,1-4H3;7-8,11H,3-6,9H2,1-2H3,(H,16,17);2-4H,1H3,(H,10,11)/b9-5+;;/t31-,34-,39+,43-,46-,58+;;/m0../s1
• InChIKey: HTZIFCJNHCBLJB-ABBGAWKBSA-N
• XLogP: 9.76
• TPSA: 216.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.97
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13'-[2-[1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrol-3-yl]-2-oxoethyl]-13'-oxospiro[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]-15'-one;5-formyl-1-methylpyrrole-3-carboxylic acid;1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrole-3-carboxylic acid?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13'-[2-[1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrol-3-yl]-2-oxoethyl]-13'-oxospiro[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]-15'-one;5-formyl-1-methylpyrrole-3-carboxylic acid;1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrole-3-carboxylic acid (CID 158587300) is (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13'-[2-[1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrol-3-yl]-2-oxoethyl]-13'-oxospiro[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]-15'-one;5-formyl-1-methylpyrrole-3-carboxylic acid;1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrole-3-carboxylic acid.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13'-[2-[1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrol-3-yl]-2-oxoethyl]-13'-oxospiro[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]-15'-one;5-formyl-1-methylpyrrole-3-carboxylic acid;1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrole-3-carboxylic acid?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13'-[2-[1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrol-3-yl]-2-oxoethyl]-13'-oxospiro[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]-15'-one;5-formyl-1-methylpyrrole-3-carboxylic acid;1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrole-3-carboxylic acid is CN(Cc1cc(C(=O)O)cn1C)C1CCOCC1.CO[C@H]1/C=C/C[C@H](C)C[S@@](=O)(CC(=O)c2cc(CN(C)C3CCOCC3)n(C)c2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.Cn1cc(C(=O)O)cc1C=O.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13'-[2-[1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrol-3-yl]-2-oxoethyl]-13'-oxospiro[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]-15'-one;5-formyl-1-methylpyrrole-3-carboxylic acid;1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrole-3-carboxylic acid?

The InChIKey is HTZIFCJNHCBLJB-ABBGAWKBSA-N. The full InChI is InChI=1S/C46H59ClN4O6S.C13H20N2O3.C7H7NO3/c1-31-7-5-9-43(55-4)39-13-10-34(39)25-51-29-46(18-6-8-32-21-36(47)12-14-40(32)46)30-57-44-15-11-33(23-41(44)51)45(53)48-58(54,27-31)28-42(52)35-22-38(49(2)24-35)26-50(3)37-16-19-56-20-17-37;1-14-8-10(13(16)17)7-12(14)9-15(2)11-3-5-18-6-4-11;1-8-3-5(7(10)11)2-6(8)4-9/h5,9,11-12,14-15,21-24,31,34,37,39,43H,6-8,10,13,16-20,25-30H2,1-4H3;7-8,11H,3-6,9H2,1-2H3,(H,16,17);2-4H,1H3,(H,10,11)/b9-5+;;/t31-,34-,39+,43-,46-,58+;;/m0../s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13'-[2-[1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrol-3-yl]-2-oxoethyl]-13'-oxospiro[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]-15'-one;5-formyl-1-methylpyrrole-3-carboxylic acid;1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrole-3-carboxylic acid?

(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13'-[2-[1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrol-3-yl]-2-oxoethyl]-13'-oxospiro[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]-15'-one;5-formyl-1-methylpyrrole-3-carboxylic acid;1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 1236.97 g/mol, XLogP of 9.76, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-13'-[2-[1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrol-3-yl]-2-oxoethyl]-13'-oxospiro[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]-15'-one;5-formyl-1-methylpyrrole-3-carboxylic acid;1-methyl-5-[[methyl(oxan-4-yl)amino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 158587300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).