(3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carbonitrile

C32H38ClN3O4S — CID 158034117

About (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carbonitrile

(3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carbonitrile (PubChem CID 158034117) has the molecular formula C32H38ClN3O4S and a molecular weight of 596.19 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carbonitrile.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carbonitrile
• PubChem CID: 158034117
• Molecular Formula: C32H38ClN3O4S
• Molecular Weight: 596.19 g/mol
• Exact Mass: 595.23
• IUPAC Name: (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carbonitrile
• SMILES: C=S1(=O)CCCCC[C@](O)(C#N)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N1
• InChI: InChI=1S/C32H38ClN3O4S/c1-41(39)15-4-2-3-14-32(38,19-34)27-10-7-24(27)18-36-20-31(13-5-6-22-16-25(33)9-11-26(22)31)21-40-29-12-8-23(17-28(29)36)30(37)35-41/h8-9,11-12,16-17,24,27,38H,1-7,10,13-15,18,20-21H2,(H,35,37,39)/t24-,27+,31-,32-,41?/m0/s1
• InChIKey: RBMQIEWKVDAAOJ-FWIJIZKWSA-N
• XLogP: 5.03
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.19
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carbonitrile?

The IUPAC name of (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carbonitrile (CID 158034117) is (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carbonitrile.

What is the SMILES notation for (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carbonitrile?

The canonical SMILES for (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carbonitrile is C=S1(=O)CCCCC[C@](O)(C#N)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N1.

What is the InChIKey of (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carbonitrile?

The InChIKey is RBMQIEWKVDAAOJ-FWIJIZKWSA-N. The full InChI is InChI=1S/C32H38ClN3O4S/c1-41(39)15-4-2-3-14-32(38,19-34)27-10-7-24(27)18-36-20-31(13-5-6-22-16-25(33)9-11-26(22)31)21-40-29-12-8-23(17-28(29)36)30(37)35-41/h8-9,11-12,16-17,24,27,38H,1-7,10,13-15,18,20-21H2,(H,35,37,39)/t24-,27+,31-,32-,41?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carbonitrile?

(3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carbonitrile has a molecular weight of 596.19 g/mol, XLogP of 5.03, 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'R)-7-chloro-7'-hydroxy-13'-methylidene-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-carbonitrile is sourced from PubChem (CID 158034117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).