(3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-7'-methoxy-10',11',12'-trimethyl-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

C34H43ClN2O5S — CID 162455524

About (3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-7'-methoxy-10',11',12'-trimethyl-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,10'S,11'S,12'R)-7-chloro-7'-methoxy-10',11',12'-trimethyl-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 162455524) has the molecular formula C34H43ClN2O5S and a molecular weight of 627.25 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-7'-methoxy-10',11',12'-trimethyl-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,10'S,11'S,12'R)-7-chloro-7'-methoxy-10',11',12'-trimethyl-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: 162455524
• Molecular Formula: C34H43ClN2O5S
• Molecular Weight: 627.25 g/mol
• Exact Mass: 626.26
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-7'-methoxy-10',11',12'-trimethyl-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@H]1/C=C\[C@H](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/C34H43ClN2O5S/c1-21-7-13-31(41-4)28-11-8-26(28)18-37-19-34(15-5-6-24-16-27(35)10-12-29(24)34)20-42-32-14-9-25(17-30(32)37)33(38)36-43(39,40)23(3)22(21)2/h7,9-10,12-14,16-17,21-23,26,28,31H,5-6,8,11,15,18-20H2,1-4H3,(H,36,38)/b13-7-/t21-,22-,23+,26-,28+,31-,34-/m0/s1
• InChIKey: AWQIFJNTVGSLDA-GYWJHOTHSA-N
• XLogP: 6.14
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.25
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,10'S,11'S,12'R)-7-chloro-7'-methoxy-10',11',12'-trimethyl-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,10'S,11'S,12'R)-7-chloro-7'-methoxy-10',11',12'-trimethyl-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 162455524) is (3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-7'-methoxy-10',11',12'-trimethyl-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,10'S,11'S,12'R)-7-chloro-7'-methoxy-10',11',12'-trimethyl-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,10'S,11'S,12'R)-7-chloro-7'-methoxy-10',11',12'-trimethyl-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@H]1/C=C\[C@H](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'Z,10'S,11'S,12'R)-7-chloro-7'-methoxy-10',11',12'-trimethyl-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 AWQIFJNTVGSLDA-GYWJHOTHSA-N. The full InChI is InChI=1S/C34H43ClN2O5S/c1-21-7-13-31(41-4)28-11-8-26(28)18-37-19-34(15-5-6-24-16-27(35)10-12-29(24)34)20-42-32-14-9-25(17-30(32)37)33(38)36-43(39,40)23(3)22(21)2/h7,9-10,12-14,16-17,21-23,26,28,31H,5-6,8,11,15,18-20H2,1-4H3,(H,36,38)/b13-7-/t21-,22-,23+,26-,28+,31-,34-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-7'-methoxy-10',11',12'-trimethyl-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,10'S,11'S,12'R)-7-chloro-7'-methoxy-10',11',12'-trimethyl-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 627.25 g/mol, XLogP of 6.14, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,10'S,11'S,12'R)-7-chloro-7'-methoxy-10',11',12'-trimethyl-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 162455524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).