(3'R,4S,6'R,7'S,8'E,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-methyl-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

C33H42ClN3O5S — CID 160776643

About (3'R,4S,6'R,7'S,8'E,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-methyl-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,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-methyl-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 160776643) has the molecular formula C33H42ClN3O5S and a molecular weight of 628.24 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-methyl-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,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-methyl-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: 160776643
• Molecular Formula: C33H42ClN3O5S
• Molecular Weight: 628.24 g/mol
• Exact Mass: 627.25
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-methyl-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/[C@H](OC)[C@H](C)CS(N)(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C33H42ClN3O5S/c1-21-18-43(35,39)36-32(38)23-7-11-31-28(16-23)37(17-24-6-9-26(24)30(41-3)13-12-29(21)40-2)19-33(20-42-31)14-4-5-22-15-25(34)8-10-27(22)33/h7-8,10-13,15-16,21,24,26,29-30H,4-6,9,14,17-20H2,1-3H3,(H2,35,36,38,39)/b13-12+/t21-,24+,26-,29+,30+,33+,43?/m1/s1
• InChIKey: CHXDXYQYVCUTDT-HVZDOIONSA-N
• XLogP: 5.56
• TPSA: 103.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.24
LogP ≤ 5	5.56
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'E,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-methyl-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,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-methyl-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 160776643) is (3'R,4S,6'R,7'S,8'E,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-methyl-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,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-methyl-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,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-methyl-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/[C@H](OC)[C@H](C)CS(N)(=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'E,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-methyl-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 CHXDXYQYVCUTDT-HVZDOIONSA-N. The full InChI is InChI=1S/C33H42ClN3O5S/c1-21-18-43(35,39)36-32(38)23-7-11-31-28(16-23)37(17-24-6-9-26(24)30(41-3)13-12-29(21)40-2)19-33(20-42-31)14-4-5-22-15-25(34)8-10-27(22)33/h7-8,10-13,15-16,21,24,26,29-30H,4-6,9,14,17-20H2,1-3H3,(H2,35,36,38,39)/b13-12+/t21-,24+,26-,29+,30+,33+,43?/m1/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-methyl-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,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-methyl-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 628.24 g/mol, XLogP of 5.56, 2 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'E,10'S,11'S)-13'-amino-7-chloro-7',10'-dimethoxy-11'-methyl-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 160776643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).