(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

C46H59ClN4O6S — CID 158587301

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

(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 (PubChem CID 158587301) has the molecular formula C46H59ClN4O6S and a molecular weight of 831.52 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.

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
• PubChem CID: 158587301
• Molecular Formula: C46H59ClN4O6S
• Molecular Weight: 831.52 g/mol
• Exact Mass: 830.38
• 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
• SMILES: 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
• InChI: InChI=1S/C46H59ClN4O6S/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/h5,9,11-12,14-15,21-24,31,34,37,39,43H,6-8,10,13,16-20,25-30H2,1-4H3/b9-5+/t31-,34-,39+,43-,46-,58+/m0/s1
• InChIKey: NFIDTLWJSPENLE-PMOMHCLESA-N
• XLogP: 7.89
• TPSA: 102.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.52
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
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 (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?

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 (CID 158587301) 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.

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?

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 is 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.

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?

The InChIKey is NFIDTLWJSPENLE-PMOMHCLESA-N. The full InChI is InChI=1S/C46H59ClN4O6S/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/h5,9,11-12,14-15,21-24,31,34,37,39,43H,6-8,10,13,16-20,25-30H2,1-4H3/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?

(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 has a molecular weight of 831.52 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 158587301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).