(4S,7'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

C39H52ClN3O5S — CID 142444114

About (4S,7'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

(4S,7'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (PubChem CID 142444114) has the molecular formula C39H52ClN3O5S and a molecular weight of 710.38 g/mol. Its IUPAC name is (4S,7'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

• Compound Name: (4S,7'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
• PubChem CID: 142444114
• Molecular Formula: C39H52ClN3O5S
• Molecular Weight: 710.38 g/mol
• Exact Mass: 709.33
• IUPAC Name: (4S,7'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
• SMILES: CC1CCC[C@](O)(CC(=O)N2CCCCC2)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)C1C
• InChI: InChI=1S/C39H52ClN3O5S/c1-26-8-6-17-39(46,22-36(44)42-18-4-3-5-19-42)33-13-10-30(33)23-43-24-38(16-7-9-28-20-31(40)12-14-32(28)38)25-48-35-15-11-29(21-34(35)43)37(45)41-49(47)27(26)2/h11-12,14-15,20-21,26-27,30,33,46H,3-10,13,16-19,22-25H2,1-2H3,(H,41,45)/t26?,27?,30?,33?,38-,39-,49?/m0/s1
• InChIKey: SYDVBSCENIWIGM-QQHYUYISSA-N
• XLogP: 6.57
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.38
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,7'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

The IUPAC name of (4S,7'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (CID 142444114) is (4S,7'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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 (4S,7'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

The canonical SMILES for (4S,7'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is CC1CCC[C@](O)(CC(=O)N2CCCCC2)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)C1C.

What is the InChIKey of (4S,7'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

The InChIKey is SYDVBSCENIWIGM-QQHYUYISSA-N. The full InChI is InChI=1S/C39H52ClN3O5S/c1-26-8-6-17-39(46,22-36(44)42-18-4-3-5-19-42)33-13-10-30(33)23-43-24-38(16-7-9-28-20-31(40)12-14-32(28)38)25-48-35-15-11-29(21-34(35)43)37(45)41-49(47)27(26)2/h11-12,14-15,20-21,26-27,30,33,46H,3-10,13,16-19,22-25H2,1-2H3,(H,41,45)/t26?,27?,30?,33?,38-,39-,49?/m0/s1.

What are the key properties of (4S,7'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

(4S,7'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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 710.38 g/mol, XLogP of 6.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7'S)-7-chloro-7'-hydroxy-11',12'-dimethyl-13'-oxo-7'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-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 142444114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).