(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13'-dioxo-7'-[(3R)-2-oxooxolan-3-yl]oxyspiro[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

C36H43ClN2O7S — CID 161282846

About (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13'-dioxo-7'-[(3R)-2-oxooxolan-3-yl]oxyspiro[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,12'R)-7-chloro-12'-ethyl-13',13'-dioxo-7'-[(3R)-2-oxooxolan-3-yl]oxyspiro[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 161282846) has the molecular formula C36H43ClN2O7S and a molecular weight of 683.27 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13'-dioxo-7'-[(3R)-2-oxooxolan-3-yl]oxyspiro[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,12'R)-7-chloro-12'-ethyl-13',13'-dioxo-7'-[(3R)-2-oxooxolan-3-yl]oxyspiro[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: 161282846
• Molecular Formula: C36H43ClN2O7S
• Molecular Weight: 683.27 g/mol
• Exact Mass: 682.25
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13'-dioxo-7'-[(3R)-2-oxooxolan-3-yl]oxyspiro[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: CC[C@@H]1CC/C=C/[C@H](O[C@@H]2CCOC2=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C36H43ClN2O7S/c1-2-27-7-3-4-8-31(46-33-15-17-44-35(33)41)28-12-9-25(28)20-39-21-36(16-5-6-23-18-26(37)11-13-29(23)36)22-45-32-14-10-24(19-30(32)39)34(40)38-47(27,42)43/h4,8,10-11,13-14,18-19,25,27-28,31,33H,2-3,5-7,9,12,15-17,20-22H2,1H3,(H,38,40)/b8-4+/t25-,27+,28+,31-,33+,36-/m0/s1
• InChIKey: HTMCYJYIURHEMR-LSKYFSPMSA-N
• XLogP: 5.73
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.27
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'E,12'R)-7-chloro-12'-ethyl-13',13'-dioxo-7'-[(3R)-2-oxooxolan-3-yl]oxyspiro[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,12'R)-7-chloro-12'-ethyl-13',13'-dioxo-7'-[(3R)-2-oxooxolan-3-yl]oxyspiro[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 161282846) is (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13'-dioxo-7'-[(3R)-2-oxooxolan-3-yl]oxyspiro[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,12'R)-7-chloro-12'-ethyl-13',13'-dioxo-7'-[(3R)-2-oxooxolan-3-yl]oxyspiro[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,12'R)-7-chloro-12'-ethyl-13',13'-dioxo-7'-[(3R)-2-oxooxolan-3-yl]oxyspiro[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 CC[C@@H]1CC/C=C/[C@H](O[C@@H]2CCOC2=O)[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'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13'-dioxo-7'-[(3R)-2-oxooxolan-3-yl]oxyspiro[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 HTMCYJYIURHEMR-LSKYFSPMSA-N. The full InChI is InChI=1S/C36H43ClN2O7S/c1-2-27-7-3-4-8-31(46-33-15-17-44-35(33)41)28-12-9-25(28)20-39-21-36(16-5-6-23-18-26(37)11-13-29(23)36)22-45-32-14-10-24(19-30(32)39)34(40)38-47(27,42)43/h4,8,10-11,13-14,18-19,25,27-28,31,33H,2-3,5-7,9,12,15-17,20-22H2,1H3,(H,38,40)/b8-4+/t25-,27+,28+,31-,33+,36-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13'-dioxo-7'-[(3R)-2-oxooxolan-3-yl]oxyspiro[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,12'R)-7-chloro-12'-ethyl-13',13'-dioxo-7'-[(3R)-2-oxooxolan-3-yl]oxyspiro[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 683.27 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-13',13'-dioxo-7'-[(3R)-2-oxooxolan-3-yl]oxyspiro[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 161282846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).