(3'R,4S,6'S,7'E,9'R,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'S,7'E,9'S,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one

C70H90Cl2N4O12S2 — CID 159476916

About (3'R,4S,6'S,7'E,9'R,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'S,7'E,9'S,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'S,7'E,9'R,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'S,7'E,9'S,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 159476916) has the molecular formula C70H90Cl2N4O12S2 and a molecular weight of 1314.55 g/mol. Its IUPAC name is (3'R,4S,6'S,7'E,9'R,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'S,7'E,9'S,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'S,7'E,9'R,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'S,7'E,9'S,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 159476916
• Molecular Formula: C70H90Cl2N4O12S2
• Molecular Weight: 1314.55 g/mol
• Exact Mass: 1312.54
• IUPAC Name: (3'R,4S,6'S,7'E,9'R,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'S,7'E,9'S,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CC[C@@H]1CC[C@@H](OCCOC)/C=C/[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.CC[C@@H]1CC[C@H](OCCOC)/C=C/[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/2C35H45ClN2O6S/c2*1-3-30-13-12-29(43-18-17-42-2)11-8-24-6-7-27(24)21-38-22-35(16-4-5-25-19-28(36)10-14-31(25)35)23-44-33-15-9-26(20-32(33)38)34(39)37-45(30,40)41/h2*8-11,14-15,19-20,24,27,29-30H,3-7,12-13,16-18,21-23H2,1-2H3,(H,37,39)/b2*11-8+/t24-,27-,29+,30+,35-;24-,27-,29-,30+,35-/m00/s1
• InChIKey: LWMNWEVZFCBSDS-IGDZGLNTSA-N
• XLogP: 12.12
• TPSA: 188.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.55
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'S,7'E,9'R,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'S,7'E,9'S,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'S,7'E,9'R,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'S,7'E,9'S,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one (CID 159476916) is (3'R,4S,6'S,7'E,9'R,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'S,7'E,9'S,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'S,7'E,9'R,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'S,7'E,9'S,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'S,7'E,9'R,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'S,7'E,9'S,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one is CC[C@@H]1CC[C@@H](OCCOC)/C=C/[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.CC[C@@H]1CC[C@H](OCCOC)/C=C/[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'S,7'E,9'R,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'S,7'E,9'S,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is LWMNWEVZFCBSDS-IGDZGLNTSA-N. The full InChI is InChI=1S/2C35H45ClN2O6S/c2*1-3-30-13-12-29(43-18-17-42-2)11-8-24-6-7-27(24)21-38-22-35(16-4-5-25-19-28(36)10-14-31(25)35)23-44-33-15-9-26(20-32(33)38)34(39)37-45(30,40)41/h2*8-11,14-15,19-20,24,27,29-30H,3-7,12-13,16-18,21-23H2,1-2H3,(H,37,39)/b2*11-8+/t24-,27-,29+,30+,35-;24-,27-,29-,30+,35-/m00/s1.

What are the key properties of (3'R,4S,6'S,7'E,9'R,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'S,7'E,9'S,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'S,7'E,9'R,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'S,7'E,9'S,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 1314.55 g/mol, XLogP of 12.12, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'S,7'E,9'R,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'S,7'E,9'S,12'R)-7-chloro-12'-ethyl-9'-(2-methoxyethoxy)-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-7,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 159476916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).