(3'R,4S,6'R,10'Z)-7-chloro-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

C30H35ClN2O4S — CID 157203558

About (3'R,4S,6'R,10'Z)-7-chloro-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'R,10'Z)-7-chloro-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 157203558) has the molecular formula C30H35ClN2O4S and a molecular weight of 555.14 g/mol. Its IUPAC name is (3'R,4S,6'R,10'Z)-7-chloro-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'R,10'Z)-7-chloro-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: 157203558
• Molecular Formula: C30H35ClN2O4S
• Molecular Weight: 555.14 g/mol
• Exact Mass: 554.20
• IUPAC Name: (3'R,4S,6'R,10'Z)-7-chloro-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\CCC[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C30H35ClN2O4S/c31-25-11-12-26-22(16-25)7-5-14-30(26)19-33-18-24-9-8-21(24)6-3-1-2-4-15-38(35,36)32-29(34)23-10-13-28(37-20-30)27(33)17-23/h2,4,10-13,16-17,21,24H,1,3,5-9,14-15,18-20H2,(H,32,34)/b4-2-/t21-,24+,30+/m1/s1
• InChIKey: BPSKNUMOBBAGPE-MBYRAXSHSA-N
• XLogP: 5.64
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.14
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,10'Z)-7-chloro-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'R,10'Z)-7-chloro-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 157203558) is (3'R,4S,6'R,10'Z)-7-chloro-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'R,10'Z)-7-chloro-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'R,10'Z)-7-chloro-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\CCC[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.

What is the InChIKey of (3'R,4S,6'R,10'Z)-7-chloro-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 BPSKNUMOBBAGPE-MBYRAXSHSA-N. The full InChI is InChI=1S/C30H35ClN2O4S/c31-25-11-12-26-22(16-25)7-5-14-30(26)19-33-18-24-9-8-21(24)6-3-1-2-4-15-38(35,36)32-29(34)23-10-13-28(37-20-30)27(33)17-23/h2,4,10-13,16-17,21,24H,1,3,5-9,14-15,18-20H2,(H,32,34)/b4-2-/t21-,24+,30+/m1/s1.

What are the key properties of (3'R,4S,6'R,10'Z)-7-chloro-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'R,10'Z)-7-chloro-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 555.14 g/mol, XLogP of 5.64, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,10'Z)-7-chloro-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 157203558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).