(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(3S)-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,11'S,12'R)-7-chloro-11',12'-dimethyl-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

C72H86Cl2N4O14S2 — CID 158774881

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(3S)-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,11'S,12'R)-7-chloro-11',12'-dimethyl-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,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(3S)-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,11'S,12'R)-7-chloro-11',12'-dimethyl-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 158774881) has the molecular formula C72H86Cl2N4O14S2 and a molecular weight of 1366.53 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',13'-dioxo-7'-[(3S)-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,11'S,12'R)-7-chloro-11',12'-dimethyl-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,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(3S)-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,11'S,12'R)-7-chloro-11',12'-dimethyl-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: 158774881
• Molecular Formula: C72H86Cl2N4O14S2
• Molecular Weight: 1366.53 g/mol
• Exact Mass: 1364.50
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(3S)-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,11'S,12'R)-7-chloro-11',12'-dimethyl-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: C[C@@H]1[C@@H](C)C/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.C[C@@H]1[C@@H](C)C/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/2C36H43ClN2O7S/c2*1-22-5-3-7-31(46-33-14-16-44-35(33)41)28-11-8-26(28)19-39-20-36(15-4-6-24-17-27(37)10-12-29(24)36)21-45-32-13-9-25(18-30(32)39)34(40)38-47(42,43)23(22)2/h2*3,7,9-10,12-13,17-18,22-23,26,28,31,33H,4-6,8,11,14-16,19-21H2,1-2H3,(H,38,40)/b2*7-3+/t22-,23+,26-,28+,31-,33+,36-;22-,23+,26-,28+,31-,33-,36-/m00/s1
• InChIKey: IQISPHDJIVWWKR-VRFSDOLGSA-N
• XLogP: 11.17
• TPSA: 222.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.53
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(3S)-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,11'S,12'R)-7-chloro-11',12'-dimethyl-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,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(3S)-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,11'S,12'R)-7-chloro-11',12'-dimethyl-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 158774881) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(3S)-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,11'S,12'R)-7-chloro-11',12'-dimethyl-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,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(3S)-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,11'S,12'R)-7-chloro-11',12'-dimethyl-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,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(3S)-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,11'S,12'R)-7-chloro-11',12'-dimethyl-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 C[C@@H]1[C@@H](C)C/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.C[C@@H]1[C@@H](C)C/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,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(3S)-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,11'S,12'R)-7-chloro-11',12'-dimethyl-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 IQISPHDJIVWWKR-VRFSDOLGSA-N. The full InChI is InChI=1S/2C36H43ClN2O7S/c2*1-22-5-3-7-31(46-33-14-16-44-35(33)41)28-11-8-26(28)19-39-20-36(15-4-6-24-17-27(37)10-12-29(24)36)21-45-32-13-9-25(18-30(32)39)34(40)38-47(42,43)23(22)2/h2*3,7,9-10,12-13,17-18,22-23,26,28,31,33H,4-6,8,11,14-16,19-21H2,1-2H3,(H,38,40)/b2*7-3+/t22-,23+,26-,28+,31-,33+,36-;22-,23+,26-,28+,31-,33-,36-/m00/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',13'-dioxo-7'-[(3S)-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,11'S,12'R)-7-chloro-11',12'-dimethyl-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,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13'-dioxo-7'-[(3S)-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,11'S,12'R)-7-chloro-11',12'-dimethyl-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 1366.53 g/mol, XLogP of 11.17, 4 rotatable bonds, 2 hydrogen bond donors, and 16 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',13'-dioxo-7'-[(3S)-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,11'S,12'R)-7-chloro-11',12'-dimethyl-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 158774881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).