(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one

C38H46ClN3O7S — CID 138668832

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one (PubChem CID 138668832) has the molecular formula C38H46ClN3O7S and a molecular weight of 724.32 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one
• PubChem CID: 138668832
• Molecular Formula: C38H46ClN3O7S
• Molecular Weight: 724.32 g/mol
• Exact Mass: 723.27
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one
• SMILES: CO[C@@]1(Cc2nc(CO)co2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H46ClN3O7S/c1-24-6-4-15-38(47-3,18-35-40-30(20-43)21-48-35)32-11-8-28(32)19-42-22-37(14-5-7-26-16-29(39)10-12-31(26)37)23-49-34-13-9-27(17-33(34)42)36(44)41-50(45,46)25(24)2/h4,9-10,12-13,15-17,21,24-25,28,32,43H,5-8,11,14,18-20,22-23H2,1-3H3,(H,41,44)/b15-4+/t24-,25+,28-,32+,37-,38+/m0/s1
• InChIKey: PZNVXXPUBCFRAS-HXECAIMUSA-N
• XLogP: 5.99
• TPSA: 131.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.32
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
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,12'R)-7-chloro-7'-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one (CID 138668832) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one is CO[C@@]1(Cc2nc(CO)co2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)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,12'R)-7-chloro-7'-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one?

The InChIKey is PZNVXXPUBCFRAS-HXECAIMUSA-N. The full InChI is InChI=1S/C38H46ClN3O7S/c1-24-6-4-15-38(47-3,18-35-40-30(20-43)21-48-35)32-11-8-28(32)19-42-22-37(14-5-7-26-16-29(39)10-12-31(26)37)23-49-34-13-9-27(17-33(34)42)36(44)41-50(45,46)25(24)2/h4,9-10,12-13,15-17,21,24-25,28,32,43H,5-8,11,14,18-20,22-23H2,1-3H3,(H,41,44)/b15-4+/t24-,25+,28-,32+,37-,38+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one?

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one has a molecular weight of 724.32 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 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,12'R)-7-chloro-7'-[[4-(hydroxymethyl)-1,3-oxazol-2-yl]methyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[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]-15'-one is sourced from PubChem (CID 138668832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).