(3'R,4S,6'R,7'S,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-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-9,16(25),17,19(24)-tetraene]-15'-one

C35H43ClN2O3S — CID 162456780

About (3'R,4S,6'R,7'S,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-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-9,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-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-9,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 162456780) has the molecular formula C35H43ClN2O3S and a molecular weight of 607.26 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-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-9,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-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-9,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 162456780
• Molecular Formula: C35H43ClN2O3S
• Molecular Weight: 607.26 g/mol
• Exact Mass: 606.27
• IUPAC Name: (3'R,4S,6'R,7'S,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-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-9,16(25),17,19(24)-tetraene]-15'-one
• SMILES: C[C@@H]1/C=C\C[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS[C@@H]1CC1CC1
• InChI: InChI=1S/C35H43ClN2O3S/c1-22-4-2-6-31(39)28-12-9-26(28)19-38-20-35(15-3-5-24-17-27(36)11-13-29(24)35)21-41-32-14-10-25(18-30(32)38)34(40)37-42-33(22)16-23-7-8-23/h2,4,10-11,13-14,17-18,22-23,26,28,31,33,39H,3,5-9,12,15-16,19-21H2,1H3,(H,37,40)/b4-2-/t22-,26+,28-,31+,33-,35+/m1/s1
• InChIKey: IGOZGZXBVNZBCH-PUGPYSSRSA-N
• XLogP: 7.34
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.26
LogP ≤ 5	7.34
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,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-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-9,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-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-9,16(25),17,19(24)-tetraene]-15'-one (CID 162456780) is (3'R,4S,6'R,7'S,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-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-9,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-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-9,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-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-9,16(25),17,19(24)-tetraene]-15'-one is C[C@@H]1/C=C\C[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS[C@@H]1CC1CC1.

What is the InChIKey of (3'R,4S,6'R,7'S,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-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-9,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is IGOZGZXBVNZBCH-PUGPYSSRSA-N. The full InChI is InChI=1S/C35H43ClN2O3S/c1-22-4-2-6-31(39)28-12-9-26(28)19-38-20-35(15-3-5-24-17-27(36)11-13-29(24)35)21-41-32-14-10-25(18-30(32)38)34(40)37-42-33(22)16-23-7-8-23/h2,4,10-11,13-14,17-18,22-23,26,28,31,33,39H,3,5-9,12,15-16,19-21H2,1H3,(H,37,40)/b4-2-/t22-,26+,28-,31+,33-,35+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'S,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-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-9,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'S,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-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-9,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 607.26 g/mol, XLogP of 7.34, 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,9'Z,11'R,12'R)-7-chloro-12'-(cyclopropylmethyl)-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-9,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 162456780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).