(4S)-7-chloro-12'-ethyl-7'-hydroperoxy-13'-oxospiro[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

C32H41ClN2O5S — CID 142444684

About (4S)-7-chloro-12'-ethyl-7'-hydroperoxy-13'-oxospiro[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-chloro-12'-ethyl-7'-hydroperoxy-13'-oxospiro[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 142444684) has the molecular formula C32H41ClN2O5S and a molecular weight of 601.21 g/mol. Its IUPAC name is (4S)-7-chloro-12'-ethyl-7'-hydroperoxy-13'-oxospiro[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-chloro-12'-ethyl-7'-hydroperoxy-13'-oxospiro[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: 142444684
• Molecular Formula: C32H41ClN2O5S
• Molecular Weight: 601.21 g/mol
• Exact Mass: 600.24
• IUPAC Name: (4S)-7-chloro-12'-ethyl-7'-hydroperoxy-13'-oxospiro[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: CCC1CCCCC(OO)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1=O
• InChI: InChI=1S/C32H41ClN2O5S/c1-2-25-7-3-4-8-29(40-37)26-12-9-23(26)18-35-19-32(15-5-6-21-16-24(33)11-13-27(21)32)20-39-30-14-10-22(17-28(30)35)31(36)34-41(25)38/h10-11,13-14,16-17,23,25-26,29,37H,2-9,12,15,18-20H2,1H3,(H,34,36)/t23?,25?,26?,29?,32-,41?/m0/s1
• InChIKey: DKPMMZVZQPWZDT-ACXVRZJTSA-N
• XLogP: 6.44
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.21
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-12'-ethyl-7'-hydroperoxy-13'-oxospiro[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-chloro-12'-ethyl-7'-hydroperoxy-13'-oxospiro[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 142444684) is (4S)-7-chloro-12'-ethyl-7'-hydroperoxy-13'-oxospiro[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-chloro-12'-ethyl-7'-hydroperoxy-13'-oxospiro[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-chloro-12'-ethyl-7'-hydroperoxy-13'-oxospiro[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 CCC1CCCCC(OO)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1=O.

What is the InChIKey of (4S)-7-chloro-12'-ethyl-7'-hydroperoxy-13'-oxospiro[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 DKPMMZVZQPWZDT-ACXVRZJTSA-N. The full InChI is InChI=1S/C32H41ClN2O5S/c1-2-25-7-3-4-8-29(40-37)26-12-9-23(26)18-35-19-32(15-5-6-21-16-24(33)11-13-27(21)32)20-39-30-14-10-22(17-28(30)35)31(36)34-41(25)38/h10-11,13-14,16-17,23,25-26,29,37H,2-9,12,15,18-20H2,1H3,(H,34,36)/t23?,25?,26?,29?,32-,41?/m0/s1.

What are the key properties of (4S)-7-chloro-12'-ethyl-7'-hydroperoxy-13'-oxospiro[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-chloro-12'-ethyl-7'-hydroperoxy-13'-oxospiro[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 601.21 g/mol, XLogP of 6.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-12'-ethyl-7'-hydroperoxy-13'-oxospiro[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 142444684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).