N-[(3'R,4S,6'R,7'R)-7-chloro-13'-methylidene-13',15'-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]-7'-yl]acetamide

C33H42ClN3O4S — CID 158814839

About N-[(3'R,4S,6'R,7'R)-7-chloro-13'-methylidene-13',15'-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]-7'-yl]acetamide

N-[(3'R,4S,6'R,7'R)-7-chloro-13'-methylidene-13',15'-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]-7'-yl]acetamide (PubChem CID 158814839) has the molecular formula C33H42ClN3O4S and a molecular weight of 612.24 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'R)-7-chloro-13'-methylidene-13',15'-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]-7'-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'R)-7-chloro-13'-methylidene-13',15'-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]-7'-yl]acetamide
• PubChem CID: 158814839
• Molecular Formula: C33H42ClN3O4S
• Molecular Weight: 612.24 g/mol
• Exact Mass: 611.26
• IUPAC Name: N-[(3'R,4S,6'R,7'R)-7-chloro-13'-methylidene-13',15'-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]-7'-yl]acetamide
• SMILES: C=S1(=O)CCCCC[C@@H](NC(C)=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N1
• InChI: InChI=1S/C33H42ClN3O4S/c1-22(38)35-29-8-4-3-5-16-42(2,40)36-32(39)24-10-14-31-30(18-24)37(19-25-9-12-27(25)29)20-33(21-41-31)15-6-7-23-17-26(34)11-13-28(23)33/h10-11,13-14,17-18,25,27,29H,2-9,12,15-16,19-21H2,1H3,(H,35,38)(H,36,39,40)/t25-,27+,29+,33-,42?/m0/s1
• InChIKey: WQDPUCXXOZKSMV-IXUJERPUSA-N
• XLogP: 5.28
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.24
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3'R,4S,6'R,7'R)-7-chloro-13'-methylidene-13',15'-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]-7'-yl]acetamide?

The IUPAC name of N-[(3'R,4S,6'R,7'R)-7-chloro-13'-methylidene-13',15'-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]-7'-yl]acetamide (CID 158814839) is N-[(3'R,4S,6'R,7'R)-7-chloro-13'-methylidene-13',15'-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]-7'-yl]acetamide.

What is the SMILES notation for N-[(3'R,4S,6'R,7'R)-7-chloro-13'-methylidene-13',15'-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]-7'-yl]acetamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'R)-7-chloro-13'-methylidene-13',15'-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]-7'-yl]acetamide is C=S1(=O)CCCCC[C@@H](NC(C)=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N1.

What is the InChIKey of N-[(3'R,4S,6'R,7'R)-7-chloro-13'-methylidene-13',15'-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]-7'-yl]acetamide?

The InChIKey is WQDPUCXXOZKSMV-IXUJERPUSA-N. The full InChI is InChI=1S/C33H42ClN3O4S/c1-22(38)35-29-8-4-3-5-16-42(2,40)36-32(39)24-10-14-31-30(18-24)37(19-25-9-12-27(25)29)20-33(21-41-31)15-6-7-23-17-26(34)11-13-28(23)33/h10-11,13-14,17-18,25,27,29H,2-9,12,15-16,19-21H2,1H3,(H,35,38)(H,36,39,40)/t25-,27+,29+,33-,42?/m0/s1.

What are the key properties of N-[(3'R,4S,6'R,7'R)-7-chloro-13'-methylidene-13',15'-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]-7'-yl]acetamide?

N-[(3'R,4S,6'R,7'R)-7-chloro-13'-methylidene-13',15'-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]-7'-yl]acetamide has a molecular weight of 612.24 g/mol, XLogP of 5.28, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'R,4S,6'R,7'R)-7-chloro-13'-methylidene-13',15'-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]-7'-yl]acetamide is sourced from PubChem (CID 158814839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).