(3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(3-methylbut-2-enyl)-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

C36H45ClN2O5S — CID 162456670

About (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(3-methylbut-2-enyl)-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,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(3-methylbut-2-enyl)-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 162456670) has the molecular formula C36H45ClN2O5S and a molecular weight of 653.29 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(3-methylbut-2-enyl)-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,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(3-methylbut-2-enyl)-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: 162456670
• Molecular Formula: C36H45ClN2O5S
• Molecular Weight: 653.29 g/mol
• Exact Mass: 652.27
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(3-methylbut-2-enyl)-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: CC(C)=CC[C@H]1[C@@H](C)C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C36H45ClN2O5S/c1-23(2)9-16-34-24(3)6-4-8-32(40)29-13-10-27(29)20-39-21-36(17-5-7-25-18-28(37)12-14-30(25)36)22-44-33-15-11-26(19-31(33)39)35(41)38-45(34,42)43/h4,8-9,11-12,14-15,18-19,24,27,29,32,34,40H,5-7,10,13,16-17,20-22H2,1-3H3,(H,38,41)/b8-4-/t24-,27-,29+,32-,34-,36-/m0/s1
• InChIKey: GDISKQVSBFMPPB-MGZQQLRRSA-N
• XLogP: 6.58
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.29
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(3-methylbut-2-enyl)-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,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(3-methylbut-2-enyl)-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 162456670) is (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(3-methylbut-2-enyl)-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,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(3-methylbut-2-enyl)-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,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(3-methylbut-2-enyl)-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 CC(C)=CC[C@H]1[C@@H](C)C/C=C\[C@H](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'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(3-methylbut-2-enyl)-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 GDISKQVSBFMPPB-MGZQQLRRSA-N. The full InChI is InChI=1S/C36H45ClN2O5S/c1-23(2)9-16-34-24(3)6-4-8-32(40)29-13-10-27(29)20-39-21-36(17-5-7-25-18-28(37)12-14-30(25)36)22-44-33-15-11-26(19-31(33)39)35(41)38-45(34,42)43/h4,8-9,11-12,14-15,18-19,24,27,29,32,34,40H,5-7,10,13,16-17,20-22H2,1-3H3,(H,38,41)/b8-4-/t24-,27-,29+,32-,34-,36-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(3-methylbut-2-enyl)-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,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(3-methylbut-2-enyl)-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 653.29 g/mol, XLogP of 6.58, 2 rotatable bonds, 2 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'Z,11'S,12'S)-7-chloro-7'-hydroxy-11'-methyl-12'-(3-methylbut-2-enyl)-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 162456670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).