(3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

C37H45ClN2O5S — CID 157420101

About (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

(3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (PubChem CID 157420101) has the molecular formula C37H45ClN2O5S and a molecular weight of 665.30 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• PubChem CID: 157420101
• Molecular Formula: C37H45ClN2O5S
• Molecular Weight: 665.30 g/mol
• Exact Mass: 664.27
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• SMILES: CO[C@H]1/C=C/CCC[S@@](=O)(CC(=O)CC2CC2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C37H45ClN2O5S/c1-44-34-7-3-2-4-17-46(43,22-30(41)18-25-8-9-25)39-36(42)27-11-15-35-33(20-27)40(21-28-10-13-31(28)34)23-37(24-45-35)16-5-6-26-19-29(38)12-14-32(26)37/h3,7,11-12,14-15,19-20,25,28,31,34H,2,4-6,8-10,13,16-18,21-24H2,1H3/b7-3+/t28-,31+,34-,37-,46+/m0/s1
• InChIKey: BPHOUIGNOMNZSJ-POXRUQKVSA-N
• XLogP: 7.18
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.30
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
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'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (CID 157420101) is (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is CO[C@H]1/C=C/CCC[S@@](=O)(CC(=O)CC2CC2)=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'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The InChIKey is BPHOUIGNOMNZSJ-POXRUQKVSA-N. The full InChI is InChI=1S/C37H45ClN2O5S/c1-44-34-7-3-2-4-17-46(43,22-30(41)18-25-8-9-25)39-36(42)27-11-15-35-33(20-27)40(21-28-10-13-31(28)34)23-37(24-45-35)16-5-6-26-19-29(38)12-14-32(26)37/h3,7,11-12,14-15,19-20,25,28,31,34H,2,4-6,8-10,13,16-18,21-24H2,1H3/b7-3+/t28-,31+,34-,37-,46+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

(3'R,4S,6'R,7'S,8'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one has a molecular weight of 665.30 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 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'E,13'R)-7-chloro-13'-(3-cyclopropyl-2-oxopropyl)-7'-methoxy-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is sourced from PubChem (CID 157420101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).