(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one

C33H41ClN2O5S — CID 146545534

About (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one

(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one (PubChem CID 146545534) has the molecular formula C33H41ClN2O5S and a molecular weight of 613.22 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one
• PubChem CID: 146545534
• Molecular Formula: C33H41ClN2O5S
• Molecular Weight: 613.22 g/mol
• Exact Mass: 612.24
• IUPAC Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one
• SMILES: CO[C@@H]1/C=C/C[C@H](C)[C@@H](C)C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C33H41ClN2O5S/c1-21-6-4-8-30(40-3)27-12-9-24(27)18-36-19-33(15-5-7-23-16-25(34)10-13-28(23)33)20-41-31-14-11-26(17-29(31)36)42(38,39)35-32(37)22(21)2/h4,8,10-11,13-14,16-17,21-22,24,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,24-,27+,30+,33-/m0/s1
• InChIKey: QLMLDGFIWVCKDB-XZISWIDESA-N
• XLogP: 5.89
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.22
LogP ≤ 5	5.89
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'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one?

The IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one (CID 146545534) is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one.

What is the SMILES notation for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one?

The canonical SMILES for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one is CO[C@@H]1/C=C/C[C@H](C)[C@@H](C)C(=O)NS(=O)(=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'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one?

The InChIKey is QLMLDGFIWVCKDB-XZISWIDESA-N. The full InChI is InChI=1S/C33H41ClN2O5S/c1-21-6-4-8-30(40-3)27-12-9-24(27)18-36-19-33(15-5-7-23-16-25(34)10-13-28(23)33)20-41-31-14-11-26(17-29(31)36)42(38,39)35-32(37)22(21)2/h4,8,10-11,13-14,16-17,21-22,24,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,24-,27+,30+,33-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one?

(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one has a molecular weight of 613.22 g/mol, XLogP of 5.89, 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'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one is sourced from PubChem (CID 146545534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).