(3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[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

C31H36ClN3O5S — CID 138669830

About (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[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',13',15'-trioxospiro[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 138669830) has the molecular formula C31H36ClN3O5S and a molecular weight of 598.17 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[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',13',15'-trioxospiro[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: 138669830
• Molecular Formula: C31H36ClN3O5S
• Molecular Weight: 598.17 g/mol
• Exact Mass: 597.21
• IUPAC Name: (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[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: N#C[C@@]1(O)CCCCCS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C31H36ClN3O5S/c32-24-8-10-25-21(15-24)5-4-12-30(25)19-35-17-23-6-9-26(23)31(37,18-33)13-2-1-3-14-41(38,39)34-29(36)22-7-11-28(40-20-30)27(35)16-22/h7-8,10-11,15-16,23,26,37H,1-6,9,12-14,17,19-20H2,(H,34,36)/t23-,26+,30-,31-/m0/s1
• InChIKey: ZEBVYQQXUFJAGB-UTOVNHNCSA-N
• XLogP: 4.73
• TPSA: 119.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.17
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[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',13',15'-trioxospiro[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 138669830) is (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[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',13',15'-trioxospiro[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',13',15'-trioxospiro[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 N#C[C@@]1(O)CCCCCS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[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 ZEBVYQQXUFJAGB-UTOVNHNCSA-N. The full InChI is InChI=1S/C31H36ClN3O5S/c32-24-8-10-25-21(15-24)5-4-12-30(25)19-35-17-23-6-9-26(23)31(37,18-33)13-2-1-3-14-41(38,39)34-29(36)22-7-11-28(40-20-30)27(35)16-22/h7-8,10-11,15-16,23,26,37H,1-6,9,12-14,17,19-20H2,(H,34,36)/t23-,26+,30-,31-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[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',13',15'-trioxospiro[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 598.17 g/mol, XLogP of 4.73, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-13',13',15'-trioxospiro[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 138669830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).