(3'R,4S,6'R,7'S,8'E,10'R,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'S,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

C78H96Cl2N10O14S2 — CID 160948513

About (3'R,4S,6'R,7'S,8'E,10'R,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'S,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'R,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'S,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (PubChem CID 160948513) has the molecular formula C78H96Cl2N10O14S2 and a molecular weight of 1532.72 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,10'R,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'S,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'R,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'S,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• PubChem CID: 160948513
• Molecular Formula: C78H96Cl2N10O14S2
• Molecular Weight: 1532.72 g/mol
• Exact Mass: 1530.59
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,10'R,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'S,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• SMILES: COc1nn(C)cc1C(=O)C[S@@]1(=O)=NC(=O)c2ccc3c(n2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/[C@@H](OC)[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.COc1nn(C)cc1C(=O)C[S@@]1(=O)=NC(=O)c2ccc3c(n2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/[C@H](OC)[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/2C39H48ClN5O7S/c2*1-24-20-53(48,21-32(46)29-19-44(2)42-38(29)51-5)43-37(47)31-12-13-35-36(41-31)45(18-26-8-10-28(26)34(50-4)15-14-33(24)49-3)22-39(23-52-35)16-6-7-25-17-27(40)9-11-30(25)39/h2*9,11-15,17,19,24,26,28,33-34H,6-8,10,16,18,20-23H2,1-5H3/b2*15-14+/t24-,26+,28-,33+,34+,39+,53-;24-,26+,28-,33-,34+,39+,53-/m11/s1
• InChIKey: SVLCDTBNMPCOKV-XSOOJXFVSA-N
• XLogP: 11.41
• TPSA: 268.88 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.72
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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,10'R,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'S,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'R,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'S,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (CID 160948513) is (3'R,4S,6'R,7'S,8'E,10'R,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'S,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'R,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'S,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'R,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'S,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is COc1nn(C)cc1C(=O)C[S@@]1(=O)=NC(=O)c2ccc3c(n2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/[C@@H](OC)[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.COc1nn(C)cc1C(=O)C[S@@]1(=O)=NC(=O)c2ccc3c(n2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/[C@H](OC)[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,10'R,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'S,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The InChIKey is SVLCDTBNMPCOKV-XSOOJXFVSA-N. The full InChI is InChI=1S/2C39H48ClN5O7S/c2*1-24-20-53(48,21-32(46)29-19-44(2)42-38(29)51-5)43-37(47)31-12-13-35-36(41-31)45(18-26-8-10-28(26)34(50-4)15-14-33(24)49-3)22-39(23-52-35)16-6-7-25-17-27(40)9-11-30(25)39/h2*9,11-15,17,19,24,26,28,33-34H,6-8,10,16,18,20-23H2,1-5H3/b2*15-14+/t24-,26+,28-,33+,34+,39+,53-;24-,26+,28-,33-,34+,39+,53-/m11/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,10'R,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'S,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'R,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'S,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one has a molecular weight of 1532.72 g/mol, XLogP of 11.41, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,10'R,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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,10'S,11'S,13'R)-7-chloro-7',10'-dimethoxy-13'-[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is sourced from PubChem (CID 160948513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).