ethyl N-[(3'S,4S,5'S,6'R,7'S,8'E)-7-chloro-7'-methoxy-5'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate

C35H42ClN3O6S — CID 146261652

About ethyl N-[(3'S,4S,5'S,6'R,7'S,8'E)-7-chloro-7'-methoxy-5'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate

ethyl N-[(3'S,4S,5'S,6'R,7'S,8'E)-7-chloro-7'-methoxy-5'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate (PubChem CID 146261652) has the molecular formula C35H42ClN3O6S and a molecular weight of 668.26 g/mol. Its IUPAC name is ethyl N-[(3'S,4S,5'S,6'R,7'S,8'E)-7-chloro-7'-methoxy-5'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(3'S,4S,5'S,6'R,7'S,8'E)-7-chloro-7'-methoxy-5'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate
• PubChem CID: 146261652
• Molecular Formula: C35H42ClN3O6S
• Molecular Weight: 668.26 g/mol
• Exact Mass: 667.25
• IUPAC Name: ethyl N-[(3'S,4S,5'S,6'R,7'S,8'E)-7-chloro-7'-methoxy-5'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate
• SMILES: CCOC(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@]2(CCCc4cc(Cl)ccc42)CO3)C[C@]23C[C@@]2(C)[C@H]3[C@@H](OC)/C=C/CCC1
• InChI: InChI=1S/C35H42ClN3O6S/c1-4-44-32(41)38-46(42)16-7-5-6-10-29(43-3)30-33(2)19-35(30,33)21-39-20-34(15-8-9-23-17-25(36)12-13-26(23)34)22-45-28-14-11-24(18-27(28)39)31(40)37-46/h6,10-14,17-18,29-30H,4-5,7-9,15-16,19-22H2,1-3H3,(H,37,38,40,41,42)/b10-6+/t29-,30+,33-,34-,35-,46?/m0/s1
• InChIKey: AAZQEMSTSGQUTK-SEMZFWEDSA-N
• XLogP: 6.47
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.26
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3'S,4S,5'S,6'R,7'S,8'E)-7-chloro-7'-methoxy-5'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate?

The IUPAC name of ethyl N-[(3'S,4S,5'S,6'R,7'S,8'E)-7-chloro-7'-methoxy-5'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate (CID 146261652) is ethyl N-[(3'S,4S,5'S,6'R,7'S,8'E)-7-chloro-7'-methoxy-5'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate.

What is the SMILES notation for ethyl N-[(3'S,4S,5'S,6'R,7'S,8'E)-7-chloro-7'-methoxy-5'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate?

The canonical SMILES for ethyl N-[(3'S,4S,5'S,6'R,7'S,8'E)-7-chloro-7'-methoxy-5'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate is CCOC(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@]2(CCCc4cc(Cl)ccc42)CO3)C[C@]23C[C@@]2(C)[C@H]3[C@@H](OC)/C=C/CCC1.

What is the InChIKey of ethyl N-[(3'S,4S,5'S,6'R,7'S,8'E)-7-chloro-7'-methoxy-5'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate?

The InChIKey is AAZQEMSTSGQUTK-SEMZFWEDSA-N. The full InChI is InChI=1S/C35H42ClN3O6S/c1-4-44-32(41)38-46(42)16-7-5-6-10-29(43-3)30-33(2)19-35(30,33)21-39-20-34(15-8-9-23-17-25(36)12-13-26(23)34)22-45-28-14-11-24(18-27(28)39)31(40)37-46/h6,10-14,17-18,29-30H,4-5,7-9,15-16,19-22H2,1-3H3,(H,37,38,40,41,42)/b10-6+/t29-,30+,33-,34-,35-,46?/m0/s1.

What are the key properties of ethyl N-[(3'S,4S,5'S,6'R,7'S,8'E)-7-chloro-7'-methoxy-5'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate?

ethyl N-[(3'S,4S,5'S,6'R,7'S,8'E)-7-chloro-7'-methoxy-5'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate has a molecular weight of 668.26 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(3'S,4S,5'S,6'R,7'S,8'E)-7-chloro-7'-methoxy-5'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]carbamate is sourced from PubChem (CID 146261652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).