(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(methoxymethyl)-5-methyl-1,3-oxazol-2-yl]methyl]-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene] 13',13'-dioxide

C40H52ClN3O6S — CID 138744025

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(methoxymethyl)-5-methyl-1,3-oxazol-2-yl]methyl]-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene] 13',13'-dioxide

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(methoxymethyl)-5-methyl-1,3-oxazol-2-yl]methyl]-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene] 13',13'-dioxide (PubChem CID 138744025) has the molecular formula C40H52ClN3O6S and a molecular weight of 738.39 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(methoxymethyl)-5-methyl-1,3-oxazol-2-yl]methyl]-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene] 13',13'-dioxide.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(methoxymethyl)-5-methyl-1,3-oxazol-2-yl]methyl]-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene] 13',13'-dioxide
• PubChem CID: 138744025
• Molecular Formula: C40H52ClN3O6S
• Molecular Weight: 738.39 g/mol
• Exact Mass: 737.33
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(methoxymethyl)-5-methyl-1,3-oxazol-2-yl]methyl]-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene] 13',13'-dioxide
• SMILES: COCc1nc(C[C@]2(OC)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NCc3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)oc1C
• InChI: InChI=1S/C40H52ClN3O6S/c1-26-8-6-17-40(48-5,20-38-43-35(23-47-4)27(2)50-38)34-13-11-31(34)22-44-24-39(16-7-9-30-19-32(41)12-14-33(30)39)25-49-37-15-10-29(18-36(37)44)21-42-51(45,46)28(26)3/h6,10,12,14-15,17-19,26,28,31,34,42H,7-9,11,13,16,20-25H2,1-5H3/b17-6+/t26-,28+,31-,34+,39-,40+/m0/s1
• InChIKey: DMVHZRDSHYXZTD-UNISSIPVSA-N
• XLogP: 7.31
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.39
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,12'R)-7-chloro-7'-methoxy-7'-[[4-(methoxymethyl)-5-methyl-1,3-oxazol-2-yl]methyl]-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene] 13',13'-dioxide?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(methoxymethyl)-5-methyl-1,3-oxazol-2-yl]methyl]-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene] 13',13'-dioxide (CID 138744025) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(methoxymethyl)-5-methyl-1,3-oxazol-2-yl]methyl]-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene] 13',13'-dioxide.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(methoxymethyl)-5-methyl-1,3-oxazol-2-yl]methyl]-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene] 13',13'-dioxide?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(methoxymethyl)-5-methyl-1,3-oxazol-2-yl]methyl]-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene] 13',13'-dioxide is COCc1nc(C[C@]2(OC)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NCc3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)oc1C.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(methoxymethyl)-5-methyl-1,3-oxazol-2-yl]methyl]-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene] 13',13'-dioxide?

The InChIKey is DMVHZRDSHYXZTD-UNISSIPVSA-N. The full InChI is InChI=1S/C40H52ClN3O6S/c1-26-8-6-17-40(48-5,20-38-43-35(23-47-4)27(2)50-38)34-13-11-31(34)22-44-24-39(16-7-9-30-19-32(41)12-14-33(30)39)25-49-37-15-10-29(18-36(37)44)21-42-51(45,46)28(26)3/h6,10,12,14-15,17-19,26,28,31,34,42H,7-9,11,13,16,20-25H2,1-5H3/b17-6+/t26-,28+,31-,34+,39-,40+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(methoxymethyl)-5-methyl-1,3-oxazol-2-yl]methyl]-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene] 13',13'-dioxide?

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(methoxymethyl)-5-methyl-1,3-oxazol-2-yl]methyl]-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene] 13',13'-dioxide has a molecular weight of 738.39 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(methoxymethyl)-5-methyl-1,3-oxazol-2-yl]methyl]-11',12'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene] 13',13'-dioxide is sourced from PubChem (CID 138744025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).