(3'R,4S,6'S,8'S,10'Z)-7-chloro-8'-hydroxy-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-10,16(25),17,19(24)-tetraene]-15'-one

C30H35ClN2O5S — CID 159140750

About (3'R,4S,6'S,8'S,10'Z)-7-chloro-8'-hydroxy-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-10,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'S,8'S,10'Z)-7-chloro-8'-hydroxy-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-10,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 159140750) has the molecular formula C30H35ClN2O5S and a molecular weight of 571.14 g/mol. Its IUPAC name is (3'R,4S,6'S,8'S,10'Z)-7-chloro-8'-hydroxy-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-10,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'S,8'S,10'Z)-7-chloro-8'-hydroxy-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-10,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 159140750
• Molecular Formula: C30H35ClN2O5S
• Molecular Weight: 571.14 g/mol
• Exact Mass: 570.20
• IUPAC Name: (3'R,4S,6'S,8'S,10'Z)-7-chloro-8'-hydroxy-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-10,16(25),17,19(24)-tetraene]-15'-one
• SMILES: O=C1NS(=O)(=O)C/C=C\C[C@H](O)C[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C30H35ClN2O5S/c31-24-9-10-26-21(14-24)4-3-12-30(26)18-33-17-23-7-6-20(23)15-25(34)5-1-2-13-39(36,37)32-29(35)22-8-11-28(38-19-30)27(33)16-22/h1-2,8-11,14,16,20,23,25,34H,3-7,12-13,15,17-19H2,(H,32,35)/b2-1-/t20-,23-,25-,30-/m0/s1
• InChIKey: RASAZXBNCUGBAO-JPMQGNIYSA-N
• XLogP: 4.61
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.14
LogP ≤ 5	4.61
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'S,10'Z)-7-chloro-8'-hydroxy-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-10,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'S,8'S,10'Z)-7-chloro-8'-hydroxy-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-10,16(25),17,19(24)-tetraene]-15'-one (CID 159140750) is (3'R,4S,6'S,8'S,10'Z)-7-chloro-8'-hydroxy-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-10,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'S,8'S,10'Z)-7-chloro-8'-hydroxy-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-10,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'S,8'S,10'Z)-7-chloro-8'-hydroxy-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-10,16(25),17,19(24)-tetraene]-15'-one is O=C1NS(=O)(=O)C/C=C\C[C@H](O)C[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.

What is the InChIKey of (3'R,4S,6'S,8'S,10'Z)-7-chloro-8'-hydroxy-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-10,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is RASAZXBNCUGBAO-JPMQGNIYSA-N. The full InChI is InChI=1S/C30H35ClN2O5S/c31-24-9-10-26-21(14-24)4-3-12-30(26)18-33-17-23-7-6-20(23)15-25(34)5-1-2-13-39(36,37)32-29(35)22-8-11-28(38-19-30)27(33)16-22/h1-2,8-11,14,16,20,23,25,34H,3-7,12-13,15,17-19H2,(H,32,35)/b2-1-/t20-,23-,25-,30-/m0/s1.

What are the key properties of (3'R,4S,6'S,8'S,10'Z)-7-chloro-8'-hydroxy-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-10,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'S,8'S,10'Z)-7-chloro-8'-hydroxy-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-10,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 571.14 g/mol, XLogP of 4.61, 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'S,8'S,10'Z)-7-chloro-8'-hydroxy-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-10,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 159140750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).