(3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-[[(2S)-oxolan-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C34H42ClN3O4S — CID 162456136

About (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-[[(2S)-oxolan-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,12,14-triazatetracyclo[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)-7-chloro-7'-hydroxy-12'-[[(2S)-oxolan-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 162456136) has the molecular formula C34H42ClN3O4S and a molecular weight of 624.25 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-[[(2S)-oxolan-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,12,14-triazatetracyclo[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)-7-chloro-7'-hydroxy-12'-[[(2S)-oxolan-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 162456136
• Molecular Formula: C34H42ClN3O4S
• Molecular Weight: 624.25 g/mol
• Exact Mass: 623.26
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-[[(2S)-oxolan-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: O=C1NSN(C[C@@H]2CCCO2)CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C34H42ClN3O4S/c35-26-10-12-29-23(17-26)5-3-14-34(29)21-37-19-25-8-11-28(25)31(39)7-1-2-15-38(20-27-6-4-16-41-27)43-36-33(40)24-9-13-32(42-22-34)30(37)18-24/h1,7,9-10,12-13,17-18,25,27-28,31,39H,2-6,8,11,14-16,19-22H2,(H,36,40)/b7-1+/t25-,27-,28+,31-,34-/m0/s1
• InChIKey: KPXIKKUZQPEEFX-LAGVKSOUSA-N
• XLogP: 5.93
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.25
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-[[(2S)-oxolan-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,12,14-triazatetracyclo[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)-7-chloro-7'-hydroxy-12'-[[(2S)-oxolan-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 162456136) is (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-[[(2S)-oxolan-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,12,14-triazatetracyclo[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)-7-chloro-7'-hydroxy-12'-[[(2S)-oxolan-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,12,14-triazatetracyclo[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)-7-chloro-7'-hydroxy-12'-[[(2S)-oxolan-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is O=C1NSN(C[C@@H]2CCCO2)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)-7-chloro-7'-hydroxy-12'-[[(2S)-oxolan-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is KPXIKKUZQPEEFX-LAGVKSOUSA-N. The full InChI is InChI=1S/C34H42ClN3O4S/c35-26-10-12-29-23(17-26)5-3-14-34(29)21-37-19-25-8-11-28(25)31(39)7-1-2-15-38(20-27-6-4-16-41-27)43-36-33(40)24-9-13-32(42-22-34)30(37)18-24/h1,7,9-10,12-13,17-18,25,27-28,31,39H,2-6,8,11,14-16,19-22H2,(H,36,40)/b7-1+/t25-,27-,28+,31-,34-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-[[(2S)-oxolan-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,12,14-triazatetracyclo[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)-7-chloro-7'-hydroxy-12'-[[(2S)-oxolan-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 624.25 g/mol, XLogP of 5.93, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z)-7-chloro-7'-hydroxy-12'-[[(2S)-oxolan-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,12,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 162456136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).