1-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-3-cyclopropylurea

C36H45ClN4O6S — CID 168833068

About 1-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-3-cyclopropylurea

1-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-3-cyclopropylurea (PubChem CID 168833068) has the molecular formula C36H45ClN4O6S and a molecular weight of 697.30 g/mol. Its IUPAC name is 1-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-3-cyclopropylurea.

Molecular Properties

• Compound Name: 1-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-3-cyclopropylurea
• PubChem CID: 168833068
• Molecular Formula: C36H45ClN4O6S
• Molecular Weight: 697.30 g/mol
• Exact Mass: 696.27
• IUPAC Name: 1-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-3-cyclopropylurea
• SMILES: CO[C@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(=O)NC2CC2)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C36H45ClN4O6S/c1-35(2)33(42)39-48(44,40-34(43)38-26-10-11-26)27-12-15-32-30(19-27)41(20-24-8-13-28(24)31(45-3)7-5-17-47-35)21-36(22-46-32)16-4-6-23-18-25(37)9-14-29(23)36/h5,7,9,12,14-15,18-19,24,26,28,31H,4,6,8,10-11,13,16-17,20-22H2,1-3H3,(H2,38,39,40,42,43,44)/b7-5-/t24-,28+,31-,36-,48?/m0/s1
• InChIKey: GOGPMXJUJAJULH-RDCCLCMESA-N
• XLogP: 5.95
• TPSA: 118.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.30
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
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 1-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-3-cyclopropylurea?

The IUPAC name of 1-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-3-cyclopropylurea (CID 168833068) is 1-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-3-cyclopropylurea.

What is the SMILES notation for 1-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-3-cyclopropylurea?

The canonical SMILES for 1-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-3-cyclopropylurea is CO[C@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(=O)NC2CC2)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of 1-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-3-cyclopropylurea?

The InChIKey is GOGPMXJUJAJULH-RDCCLCMESA-N. The full InChI is InChI=1S/C36H45ClN4O6S/c1-35(2)33(42)39-48(44,40-34(43)38-26-10-11-26)27-12-15-32-30(19-27)41(20-24-8-13-28(24)31(45-3)7-5-17-47-35)21-36(22-46-32)16-4-6-23-18-25(37)9-14-29(23)36/h5,7,9,12,14-15,18-19,24,26,28,31H,4,6,8,10-11,13,16-17,20-22H2,1-3H3,(H2,38,39,40,42,43,44)/b7-5-/t24-,28+,31-,36-,48?/m0/s1.

What are the key properties of 1-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-3-cyclopropylurea?

1-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-3-cyclopropylurea has a molecular weight of 697.30 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,6R,7S,8E,22S)-7'-chloro-7-methoxy-12,12-dimethyl-13,15-dioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,14,16(25),17,19(24)-pentaene-22,4'-2,3-dihydro-1H-naphthalene]-15-yl]-3-cyclopropylurea is sourced from PubChem (CID 168833068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).