(3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C36H45ClN2O3S — CID 140926795

About (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 140926795) has the molecular formula C36H45ClN2O3S and a molecular weight of 621.29 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 140926795
• Molecular Formula: C36H45ClN2O3S
• Molecular Weight: 621.29 g/mol
• Exact Mass: 620.28
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: C[C@@H]1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS[C@@H]1CC1CCC1
• InChI: InChI=1S/C36H45ClN2O3S/c1-23-5-2-9-32(40)29-13-10-27(29)20-39-21-36(16-4-8-25-18-28(37)12-14-30(25)36)22-42-33-15-11-26(19-31(33)39)35(41)38-43-34(23)17-24-6-3-7-24/h2,9,11-12,14-15,18-19,23-24,27,29,32,34,40H,3-8,10,13,16-17,20-22H2,1H3,(H,38,41)/b9-2-/t23-,27+,29-,32+,34-,36+/m1/s1
• InChIKey: RERIUOHCDAOWRX-NRSSVDOBSA-N
• XLogP: 7.73
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.29
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 140926795) is (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is C[C@@H]1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS[C@@H]1CC1CCC1.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is RERIUOHCDAOWRX-NRSSVDOBSA-N. The full InChI is InChI=1S/C36H45ClN2O3S/c1-23-5-2-9-32(40)29-13-10-27(29)20-39-21-36(16-4-8-25-18-28(37)12-14-30(25)36)22-42-33-15-11-26(19-31(33)39)35(41)38-43-34(23)17-24-6-3-7-24/h2,9,11-12,14-15,18-19,23-24,27,29,32,34,40H,3-8,10,13,16-17,20-22H2,1H3,(H,38,41)/b9-2-/t23-,27+,29-,32+,34-,36+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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 621.29 g/mol, XLogP of 7.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,11'R,12'R)-7-chloro-12'-(cyclobutylmethyl)-7'-hydroxy-11'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-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 140926795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).