(3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-6'-methyl-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-16(25),17,19(24)-triene]-15'-one

C31H39ClN2O5S — CID 157457083

About (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-6'-methyl-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-16(25),17,19(24)-triene]-15'-one

(3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-6'-methyl-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-16(25),17,19(24)-triene]-15'-one (PubChem CID 157457083) has the molecular formula C31H39ClN2O5S and a molecular weight of 587.18 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-6'-methyl-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-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-6'-methyl-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-16(25),17,19(24)-triene]-15'-one
• PubChem CID: 157457083
• Molecular Formula: C31H39ClN2O5S
• Molecular Weight: 587.18 g/mol
• Exact Mass: 586.23
• IUPAC Name: (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-6'-methyl-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-16(25),17,19(24)-triene]-15'-one
• SMILES: C[C@@]12CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc31)C(=O)NS(=O)(=O)CCCCC[C@H]2O
• InChI: InChI=1S/C31H39ClN2O5S/c1-30-14-12-23(30)18-34-19-31(13-5-6-21-16-24(32)9-10-25(21)31)20-39-27-11-8-22(17-26(27)34)29(36)33-40(37,38)15-4-2-3-7-28(30)35/h8-11,16-17,23,28,35H,2-7,12-15,18-20H2,1H3,(H,33,36)/t23-,28+,30+,31-/m0/s1
• InChIKey: ABVNVIPCCDBZHL-SGMCGHEFSA-N
• XLogP: 5.22
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.18
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-6'-methyl-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-16(25),17,19(24)-triene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-6'-methyl-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-16(25),17,19(24)-triene]-15'-one (CID 157457083) is (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-6'-methyl-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-16(25),17,19(24)-triene]-15'-one.

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

The canonical SMILES for (3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-6'-methyl-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-16(25),17,19(24)-triene]-15'-one is C[C@@]12CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc31)C(=O)NS(=O)(=O)CCCCC[C@H]2O.

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

The InChIKey is ABVNVIPCCDBZHL-SGMCGHEFSA-N. The full InChI is InChI=1S/C31H39ClN2O5S/c1-30-14-12-23(30)18-34-19-31(13-5-6-21-16-24(32)9-10-25(21)31)20-39-27-11-8-22(17-26(27)34)29(36)33-40(37,38)15-4-2-3-7-28(30)35/h8-11,16-17,23,28,35H,2-7,12-15,18-20H2,1H3,(H,33,36)/t23-,28+,30+,31-/m0/s1.

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

(3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-6'-methyl-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-16(25),17,19(24)-triene]-15'-one has a molecular weight of 587.18 g/mol, XLogP of 5.22, 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-6'-methyl-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-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 157457083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).