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

C38H50ClN3O4S — CID 160580784

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

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-(morpholin-4-ylmethyl)-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 160580784) has the molecular formula C38H50ClN3O4S and a molecular weight of 680.36 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-(morpholin-4-ylmethyl)-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-(morpholin-4-ylmethyl)-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 160580784
• Molecular Formula: C38H50ClN3O4S
• Molecular Weight: 680.36 g/mol
• Exact Mass: 679.32
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-(morpholin-4-ylmethyl)-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](CN2CCOCC2)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H50ClN3O4S/c1-26-6-4-7-30(22-41-16-18-45-19-17-41)33-12-9-31(33)23-42-24-38(15-5-8-28-20-32(39)11-13-34(28)38)25-46-36-14-10-29(21-35(36)42)37(43)40-47(3,44)27(26)2/h4,7,10-11,13-14,20-21,26-27,30-31,33H,3,5-6,8-9,12,15-19,22-25H2,1-2H3,(H,40,43,44)/b7-4+/t26-,27+,30+,31-,33-,38-,47?/m0/s1
• InChIKey: FGGVBOCKIVHMIV-ZGWQZBQDSA-N
• XLogP: 6.13
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.36
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-(morpholin-4-ylmethyl)-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-(morpholin-4-ylmethyl)-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 160580784) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-(morpholin-4-ylmethyl)-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

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

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-(morpholin-4-ylmethyl)-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](CN2CCOCC2)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

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

The InChIKey is FGGVBOCKIVHMIV-ZGWQZBQDSA-N. The full InChI is InChI=1S/C38H50ClN3O4S/c1-26-6-4-7-30(22-41-16-18-45-19-17-41)33-12-9-31(33)23-42-24-38(15-5-8-28-20-32(39)11-13-34(28)38)25-46-36-14-10-29(21-35(36)42)37(43)40-47(3,44)27(26)2/h4,7,10-11,13-14,20-21,26-27,30-31,33H,3,5-6,8-9,12,15-19,22-25H2,1-2H3,(H,40,43,44)/b7-4+/t26-,27+,30+,31-,33-,38-,47?/m0/s1.

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

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-(morpholin-4-ylmethyl)-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 680.36 g/mol, XLogP of 6.13, 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,11'S,12'R)-7-chloro-11',12'-dimethyl-13'-methylidene-7'-(morpholin-4-ylmethyl)-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 160580784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).