(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methoxy-12'-(2-methylpropyl)-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

C35H45ClN2O6S — CID 164736035

About (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methoxy-12'-(2-methylpropyl)-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,11'S,12'S)-7-chloro-7'-hydroxy-11'-methoxy-12'-(2-methylpropyl)-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 164736035) has the molecular formula C35H45ClN2O6S and a molecular weight of 657.27 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methoxy-12'-(2-methylpropyl)-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,11'S,12'S)-7-chloro-7'-hydroxy-11'-methoxy-12'-(2-methylpropyl)-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: 164736035
• Molecular Formula: C35H45ClN2O6S
• Molecular Weight: 657.27 g/mol
• Exact Mass: 656.27
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methoxy-12'-(2-methylpropyl)-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]1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@H]1CC(C)C
• InChI: InChI=1S/C35H45ClN2O6S/c1-22(2)16-33-32(43-3)8-4-7-30(39)27-12-9-25(27)19-38-20-35(15-5-6-23-17-26(36)11-13-28(23)35)21-44-31-14-10-24(18-29(31)38)34(40)37-45(33,41)42/h4,7,10-11,13-14,17-18,22,25,27,30,32-33,39H,5-6,8-9,12,15-16,19-21H2,1-3H3,(H,37,40)/b7-4-/t25-,27+,30-,32-,33-,35-/m0/s1
• InChIKey: VTVVIJZUZIDJDX-JIBQDVSGSA-N
• XLogP: 5.65
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.27
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,11'S,12'S)-7-chloro-7'-hydroxy-11'-methoxy-12'-(2-methylpropyl)-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,11'S,12'S)-7-chloro-7'-hydroxy-11'-methoxy-12'-(2-methylpropyl)-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 164736035) is (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methoxy-12'-(2-methylpropyl)-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,11'S,12'S)-7-chloro-7'-hydroxy-11'-methoxy-12'-(2-methylpropyl)-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,11'S,12'S)-7-chloro-7'-hydroxy-11'-methoxy-12'-(2-methylpropyl)-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]1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@H]1CC(C)C.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methoxy-12'-(2-methylpropyl)-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 VTVVIJZUZIDJDX-JIBQDVSGSA-N. The full InChI is InChI=1S/C35H45ClN2O6S/c1-22(2)16-33-32(43-3)8-4-7-30(39)27-12-9-25(27)19-38-20-35(15-5-6-23-17-26(36)11-13-28(23)35)21-44-31-14-10-24(18-29(31)38)34(40)37-45(33,41)42/h4,7,10-11,13-14,17-18,22,25,27,30,32-33,39H,5-6,8-9,12,15-16,19-21H2,1-3H3,(H,37,40)/b7-4-/t25-,27+,30-,32-,33-,35-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methoxy-12'-(2-methylpropyl)-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,11'S,12'S)-7-chloro-7'-hydroxy-11'-methoxy-12'-(2-methylpropyl)-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 657.27 g/mol, XLogP of 5.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methoxy-12'-(2-methylpropyl)-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 164736035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).