(3'R,4S,6'R,7'S,8'Z,12'S)-12'-(2-benzylsulfonylethyl)-7-chloro-7'-hydroxy-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

C39H45ClN2O7S2 — CID 162456359

About (3'R,4S,6'R,7'S,8'Z,12'S)-12'-(2-benzylsulfonylethyl)-7-chloro-7'-hydroxy-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'Z,12'S)-12'-(2-benzylsulfonylethyl)-7-chloro-7'-hydroxy-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 162456359) has the molecular formula C39H45ClN2O7S2 and a molecular weight of 753.38 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,12'S)-12'-(2-benzylsulfonylethyl)-7-chloro-7'-hydroxy-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'Z,12'S)-12'-(2-benzylsulfonylethyl)-7-chloro-7'-hydroxy-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: 162456359
• Molecular Formula: C39H45ClN2O7S2
• Molecular Weight: 753.38 g/mol
• Exact Mass: 752.24
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,12'S)-12'-(2-benzylsulfonylethyl)-7-chloro-7'-hydroxy-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: O=C1NS(=O)(=O)[C@H](CCS(=O)(=O)Cc2ccccc2)CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C39H45ClN2O7S2/c40-31-14-16-34-28(21-31)9-6-19-39(34)25-42-23-30-12-15-33(30)36(43)11-5-4-10-32(18-20-50(45,46)24-27-7-2-1-3-8-27)51(47,48)41-38(44)29-13-17-37(49-26-39)35(42)22-29/h1-3,5,7-8,11,13-14,16-17,21-22,30,32-33,36,43H,4,6,9-10,12,15,18-20,23-26H2,(H,41,44)/b11-5-/t30-,32-,33+,36-,39-/m0/s1
• InChIKey: JXWFKZSTFDVIGD-LRJWCLNLSA-N
• XLogP: 5.98
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.38
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
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'Z,12'S)-12'-(2-benzylsulfonylethyl)-7-chloro-7'-hydroxy-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'Z,12'S)-12'-(2-benzylsulfonylethyl)-7-chloro-7'-hydroxy-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 162456359) is (3'R,4S,6'R,7'S,8'Z,12'S)-12'-(2-benzylsulfonylethyl)-7-chloro-7'-hydroxy-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'Z,12'S)-12'-(2-benzylsulfonylethyl)-7-chloro-7'-hydroxy-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'Z,12'S)-12'-(2-benzylsulfonylethyl)-7-chloro-7'-hydroxy-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 O=C1NS(=O)(=O)[C@H](CCS(=O)(=O)Cc2ccccc2)CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,12'S)-12'-(2-benzylsulfonylethyl)-7-chloro-7'-hydroxy-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 JXWFKZSTFDVIGD-LRJWCLNLSA-N. The full InChI is InChI=1S/C39H45ClN2O7S2/c40-31-14-16-34-28(21-31)9-6-19-39(34)25-42-23-30-12-15-33(30)36(43)11-5-4-10-32(18-20-50(45,46)24-27-7-2-1-3-8-27)51(47,48)41-38(44)29-13-17-37(49-26-39)35(42)22-29/h1-3,5,7-8,11,13-14,16-17,21-22,30,32-33,36,43H,4,6,9-10,12,15,18-20,23-26H2,(H,41,44)/b11-5-/t30-,32-,33+,36-,39-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,12'S)-12'-(2-benzylsulfonylethyl)-7-chloro-7'-hydroxy-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'Z,12'S)-12'-(2-benzylsulfonylethyl)-7-chloro-7'-hydroxy-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 753.38 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 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'Z,12'S)-12'-(2-benzylsulfonylethyl)-7-chloro-7'-hydroxy-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 162456359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).