acetaldehyde;(4S)-7-chloro-7'-hydroxy-11',12'-dimethyl-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;1-methylpyrrolidine

C39H56ClN3O5S — CID 142443180

About acetaldehyde;(4S)-7-chloro-7'-hydroxy-11',12'-dimethyl-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;1-methylpyrrolidine

acetaldehyde;(4S)-7-chloro-7'-hydroxy-11',12'-dimethyl-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;1-methylpyrrolidine (PubChem CID 142443180) has the molecular formula C39H56ClN3O5S and a molecular weight of 714.41 g/mol. Its IUPAC name is acetaldehyde;(4S)-7-chloro-7'-hydroxy-11',12'-dimethyl-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;1-methylpyrrolidine.

Molecular Properties

• Compound Name: acetaldehyde;(4S)-7-chloro-7'-hydroxy-11',12'-dimethyl-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;1-methylpyrrolidine
• PubChem CID: 142443180
• Molecular Formula: C39H56ClN3O5S
• Molecular Weight: 714.41 g/mol
• Exact Mass: 713.36
• IUPAC Name: acetaldehyde;(4S)-7-chloro-7'-hydroxy-11',12'-dimethyl-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;1-methylpyrrolidine
• SMILES: CC1CCCC(O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)C1C.CC=O.CN1CCCC1
• InChI: InChI=1S/C32H41ClN2O4S.C5H11N.C2H4O/c1-20-5-3-7-29(36)26-11-8-24(26)17-35-18-32(14-4-6-22-15-25(33)10-12-27(22)32)19-39-30-13-9-23(16-28(30)35)31(37)34-40(38)21(20)2;1-6-4-2-3-5-6;1-2-3/h9-10,12-13,15-16,20-21,24,26,29,36H,3-8,11,14,17-19H2,1-2H3,(H,34,37);2-5H2,1H3;2H,1H3/t20?,21?,24?,26?,29?,32-,40?;;/m0../s1
• InChIKey: MXXAMYSYCZKUOT-WVKBVGGQSA-N
• XLogP: 6.72
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.41
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(4S)-7-chloro-7'-hydroxy-11',12'-dimethyl-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;1-methylpyrrolidine?

The IUPAC name of acetaldehyde;(4S)-7-chloro-7'-hydroxy-11',12'-dimethyl-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;1-methylpyrrolidine (CID 142443180) is acetaldehyde;(4S)-7-chloro-7'-hydroxy-11',12'-dimethyl-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;1-methylpyrrolidine.

What is the SMILES notation for acetaldehyde;(4S)-7-chloro-7'-hydroxy-11',12'-dimethyl-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;1-methylpyrrolidine?

The canonical SMILES for acetaldehyde;(4S)-7-chloro-7'-hydroxy-11',12'-dimethyl-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;1-methylpyrrolidine is CC1CCCC(O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)C1C.CC=O.CN1CCCC1.

What is the InChIKey of acetaldehyde;(4S)-7-chloro-7'-hydroxy-11',12'-dimethyl-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;1-methylpyrrolidine?

The InChIKey is MXXAMYSYCZKUOT-WVKBVGGQSA-N. The full InChI is InChI=1S/C32H41ClN2O4S.C5H11N.C2H4O/c1-20-5-3-7-29(36)26-11-8-24(26)17-35-18-32(14-4-6-22-15-25(33)10-12-27(22)32)19-39-30-13-9-23(16-28(30)35)31(37)34-40(38)21(20)2;1-6-4-2-3-5-6;1-2-3/h9-10,12-13,15-16,20-21,24,26,29,36H,3-8,11,14,17-19H2,1-2H3,(H,34,37);2-5H2,1H3;2H,1H3/t20?,21?,24?,26?,29?,32-,40?;;/m0../s1.

What are the key properties of acetaldehyde;(4S)-7-chloro-7'-hydroxy-11',12'-dimethyl-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;1-methylpyrrolidine?

acetaldehyde;(4S)-7-chloro-7'-hydroxy-11',12'-dimethyl-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;1-methylpyrrolidine has a molecular weight of 714.41 g/mol, XLogP of 6.72, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;(4S)-7-chloro-7'-hydroxy-11',12'-dimethyl-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;1-methylpyrrolidine is sourced from PubChem (CID 142443180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).