(3'R,4S,6'R,7'S,8'Z,10'R,12'R)-7-chloro-10'-[(2R)-2-hydroxypropyl]-7'-methoxy-12'-methyl-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 162456073

About (3'R,4S,6'R,7'S,8'Z,10'R,12'R)-7-chloro-10'-[(2R)-2-hydroxypropyl]-7'-methoxy-12'-methyl-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'R,12'R)-7-chloro-10'-[(2R)-2-hydroxypropyl]-7'-methoxy-12'-methyl-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 162456073) 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,10'R,12'R)-7-chloro-10'-[(2R)-2-hydroxypropyl]-7'-methoxy-12'-methyl-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'R,12'R)-7-chloro-10'-[(2R)-2-hydroxypropyl]-7'-methoxy-12'-methyl-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: 162456073
• Molecular Formula: C35H45ClN2O6S
• Molecular Weight: 657.27 g/mol
• Exact Mass: 656.27
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,10'R,12'R)-7-chloro-10'-[(2R)-2-hydroxypropyl]-7'-methoxy-12'-methyl-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)O)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/C35H45ClN2O6S/c1-22(39)15-24-6-12-32(43-3)29-10-7-27(29)19-38-20-35(14-4-5-25-17-28(36)9-11-30(25)35)21-44-33-13-8-26(18-31(33)38)34(40)37-45(41,42)23(2)16-24/h6,8-9,11-13,17-18,22-24,27,29,32,39H,4-5,7,10,14-16,19-21H2,1-3H3,(H,37,40)/b12-6-/t22-,23-,24-,27+,29-,32+,35+/m1/s1
• InChIKey: JUOBSMLKZFNJRX-GRQBARPYSA-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,10'R,12'R)-7-chloro-10'-[(2R)-2-hydroxypropyl]-7'-methoxy-12'-methyl-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'R,12'R)-7-chloro-10'-[(2R)-2-hydroxypropyl]-7'-methoxy-12'-methyl-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 162456073) is (3'R,4S,6'R,7'S,8'Z,10'R,12'R)-7-chloro-10'-[(2R)-2-hydroxypropyl]-7'-methoxy-12'-methyl-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'R,12'R)-7-chloro-10'-[(2R)-2-hydroxypropyl]-7'-methoxy-12'-methyl-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'R,12'R)-7-chloro-10'-[(2R)-2-hydroxypropyl]-7'-methoxy-12'-methyl-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)O)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'R,12'R)-7-chloro-10'-[(2R)-2-hydroxypropyl]-7'-methoxy-12'-methyl-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 JUOBSMLKZFNJRX-GRQBARPYSA-N. The full InChI is InChI=1S/C35H45ClN2O6S/c1-22(39)15-24-6-12-32(43-3)29-10-7-27(29)19-38-20-35(14-4-5-25-17-28(36)9-11-30(25)35)21-44-33-13-8-26(18-31(33)38)34(40)37-45(41,42)23(2)16-24/h6,8-9,11-13,17-18,22-24,27,29,32,39H,4-5,7,10,14-16,19-21H2,1-3H3,(H,37,40)/b12-6-/t22-,23-,24-,27+,29-,32+,35+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,10'R,12'R)-7-chloro-10'-[(2R)-2-hydroxypropyl]-7'-methoxy-12'-methyl-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'R,12'R)-7-chloro-10'-[(2R)-2-hydroxypropyl]-7'-methoxy-12'-methyl-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,10'R,12'R)-7-chloro-10'-[(2R)-2-hydroxypropyl]-7'-methoxy-12'-methyl-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 162456073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).