(3'R,4S,6'R,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione

C33H39ClN2O4S — CID 161313633

About (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione

(3'R,4S,6'R,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione (PubChem CID 161313633) has the molecular formula C33H39ClN2O4S and a molecular weight of 595.21 g/mol. Its IUPAC name is (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione.

Molecular Properties

• Compound Name: (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione
• PubChem CID: 161313633
• Molecular Formula: C33H39ClN2O4S
• Molecular Weight: 595.21 g/mol
• Exact Mass: 594.23
• IUPAC Name: (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2C(=O)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C33H39ClN2O4S/c1-3-26-8-4-5-9-30(37)27-13-10-24(27)19-36-20-33(16-6-7-22-17-25(34)12-14-28(22)33)21-40-31-15-11-23(18-29(31)36)32(38)35-41(26,2)39/h5,9,11-12,14-15,17-18,24,26-27H,2-4,6-8,10,13,16,19-21H2,1H3,(H,35,38,39)/b9-5+/t24-,26+,27+,33-,41?/m0/s1
• InChIKey: RLVMFEXTAIYQQM-BFXJNQKXSA-N
• XLogP: 5.90
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.21
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
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 (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione?

The IUPAC name of (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione (CID 161313633) is (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione.

What is the SMILES notation for (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione?

The canonical SMILES for (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2C(=O)/C=C/CC[C@H]1CC)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione?

The InChIKey is RLVMFEXTAIYQQM-BFXJNQKXSA-N. The full InChI is InChI=1S/C33H39ClN2O4S/c1-3-26-8-4-5-9-30(37)27-13-10-24(27)19-36-20-33(16-6-7-22-17-25(34)12-14-28(22)33)21-40-31-15-11-23(18-29(31)36)32(38)35-41(26,2)39/h5,9,11-12,14-15,17-18,24,26-27H,2-4,6-8,10,13,16,19-21H2,1H3,(H,35,38,39)/b9-5+/t24-,26+,27+,33-,41?/m0/s1.

What are the key properties of (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione?

(3'R,4S,6'R,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione has a molecular weight of 595.21 g/mol, XLogP of 5.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,8'E,12'R)-7-chloro-12'-ethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7',15'-dione is sourced from PubChem (CID 161313633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).