(3'R,4S,6'R,7'S,9'E,12'S)-7-chloro-7'-hydroxy-12'-methyl-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-9,16(25),17,19(24)-tetraene]-15'-one;molecular hydrogen

C31H39ClN2O5S — CID 161144628

About (3'R,4S,6'R,7'S,9'E,12'S)-7-chloro-7'-hydroxy-12'-methyl-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-9,16(25),17,19(24)-tetraene]-15'-one;molecular hydrogen

(3'R,4S,6'R,7'S,9'E,12'S)-7-chloro-7'-hydroxy-12'-methyl-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-9,16(25),17,19(24)-tetraene]-15'-one;molecular hydrogen (PubChem CID 161144628) has the molecular formula C31H39ClN2O5S and a molecular weight of 587.18 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,9'E,12'S)-7-chloro-7'-hydroxy-12'-methyl-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-9,16(25),17,19(24)-tetraene]-15'-one;molecular hydrogen.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,9'E,12'S)-7-chloro-7'-hydroxy-12'-methyl-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-9,16(25),17,19(24)-tetraene]-15'-one;molecular hydrogen
• PubChem CID: 161144628
• Molecular Formula: C31H39ClN2O5S
• Molecular Weight: 587.18 g/mol
• Exact Mass: 586.23
• IUPAC Name: (3'R,4S,6'R,7'S,9'E,12'S)-7-chloro-7'-hydroxy-12'-methyl-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-9,16(25),17,19(24)-tetraene]-15'-one;molecular hydrogen
• SMILES: C[C@H]1C/C=C/C[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.[H][H]
• InChI: InChI=1S/C31H37ClN2O5S.H2/c1-20-5-2-3-7-28(35)25-11-8-23(25)17-34-18-31(14-4-6-21-15-24(32)10-12-26(21)31)19-39-29-13-9-22(16-27(29)34)30(36)33-40(20,37)38;/h2-3,9-10,12-13,15-16,20,23,25,28,35H,4-8,11,14,17-19H2,1H3,(H,33,36);1H/b3-2+;/t20-,23-,25+,28-,31-;/m0./s1
• InChIKey: UNWRDZBRSQPXQD-TVLOJWFYSA-N
• XLogP: 5.24
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.18
LogP ≤ 5	5.24
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,9'E,12'S)-7-chloro-7'-hydroxy-12'-methyl-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-9,16(25),17,19(24)-tetraene]-15'-one;molecular hydrogen?

The IUPAC name of (3'R,4S,6'R,7'S,9'E,12'S)-7-chloro-7'-hydroxy-12'-methyl-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-9,16(25),17,19(24)-tetraene]-15'-one;molecular hydrogen (CID 161144628) is (3'R,4S,6'R,7'S,9'E,12'S)-7-chloro-7'-hydroxy-12'-methyl-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-9,16(25),17,19(24)-tetraene]-15'-one;molecular hydrogen.

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

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

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

The InChIKey is UNWRDZBRSQPXQD-TVLOJWFYSA-N. The full InChI is InChI=1S/C31H37ClN2O5S.H2/c1-20-5-2-3-7-28(35)25-11-8-23(25)17-34-18-31(14-4-6-21-15-24(32)10-12-26(21)31)19-39-29-13-9-22(16-27(29)34)30(36)33-40(20,37)38;/h2-3,9-10,12-13,15-16,20,23,25,28,35H,4-8,11,14,17-19H2,1H3,(H,33,36);1H/b3-2+;/t20-,23-,25+,28-,31-;/m0./s1.

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

(3'R,4S,6'R,7'S,9'E,12'S)-7-chloro-7'-hydroxy-12'-methyl-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-9,16(25),17,19(24)-tetraene]-15'-one;molecular hydrogen has a molecular weight of 587.18 g/mol, XLogP of 5.24, 0 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,9'E,12'S)-7-chloro-7'-hydroxy-12'-methyl-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-9,16(25),17,19(24)-tetraene]-15'-one;molecular hydrogen is sourced from PubChem (CID 161144628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).