(3'R,4S,6'S,8'Z,12'R)-7-chloro-12'-(hydroxymethyl)-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

C31H37ClN2O5S — CID 161482619

About (3'R,4S,6'S,8'Z,12'R)-7-chloro-12'-(hydroxymethyl)-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'S,8'Z,12'R)-7-chloro-12'-(hydroxymethyl)-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 161482619) has the molecular formula C31H37ClN2O5S and a molecular weight of 585.17 g/mol. Its IUPAC name is (3'R,4S,6'S,8'Z,12'R)-7-chloro-12'-(hydroxymethyl)-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'S,8'Z,12'R)-7-chloro-12'-(hydroxymethyl)-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: 161482619
• Molecular Formula: C31H37ClN2O5S
• Molecular Weight: 585.17 g/mol
• Exact Mass: 584.21
• IUPAC Name: (3'R,4S,6'S,8'Z,12'R)-7-chloro-12'-(hydroxymethyl)-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: O=C1NS(=O)(=O)[C@@H](CO)CC/C=C\C[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C31H37ClN2O5S/c32-25-11-12-27-22(15-25)6-4-14-31(27)19-34-17-24-9-8-21(24)5-2-1-3-7-26(18-35)40(37,38)33-30(36)23-10-13-29(39-20-31)28(34)16-23/h1-2,10-13,15-16,21,24,26,35H,3-9,14,17-20H2,(H,33,36)/b2-1-/t21-,24+,26-,31+/m1/s1
• InChIKey: GLBHPVZPRCNRRB-BRVXNOCYSA-N
• XLogP: 5.00
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.17
LogP ≤ 5	5.00
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'S,8'Z,12'R)-7-chloro-12'-(hydroxymethyl)-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'S,8'Z,12'R)-7-chloro-12'-(hydroxymethyl)-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 161482619) is (3'R,4S,6'S,8'Z,12'R)-7-chloro-12'-(hydroxymethyl)-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'S,8'Z,12'R)-7-chloro-12'-(hydroxymethyl)-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'S,8'Z,12'R)-7-chloro-12'-(hydroxymethyl)-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 O=C1NS(=O)(=O)[C@@H](CO)CC/C=C\C[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.

What is the InChIKey of (3'R,4S,6'S,8'Z,12'R)-7-chloro-12'-(hydroxymethyl)-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 GLBHPVZPRCNRRB-BRVXNOCYSA-N. The full InChI is InChI=1S/C31H37ClN2O5S/c32-25-11-12-27-22(15-25)6-4-14-31(27)19-34-17-24-9-8-21(24)5-2-1-3-7-26(18-35)40(37,38)33-30(36)23-10-13-29(39-20-31)28(34)16-23/h1-2,10-13,15-16,21,24,26,35H,3-9,14,17-20H2,(H,33,36)/b2-1-/t21-,24+,26-,31+/m1/s1.

What are the key properties of (3'R,4S,6'S,8'Z,12'R)-7-chloro-12'-(hydroxymethyl)-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'S,8'Z,12'R)-7-chloro-12'-(hydroxymethyl)-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 585.17 g/mol, XLogP of 5.00, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'S,8'Z,12'R)-7-chloro-12'-(hydroxymethyl)-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 161482619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).