1-[(3R,6R,7S,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-ethylurea

C35H45ClN4O6S — CID 174053958

About 1-[(3R,6R,7S,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-ethylurea

1-[(3R,6R,7S,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-ethylurea (PubChem CID 174053958) has the molecular formula C35H45ClN4O6S and a molecular weight of 685.29 g/mol. Its IUPAC name is 1-[(3R,6R,7S,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-ethylurea.

Molecular Properties

• Compound Name: 1-[(3R,6R,7S,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-ethylurea
• PubChem CID: 174053958
• Molecular Formula: C35H45ClN4O6S
• Molecular Weight: 685.29 g/mol
• Exact Mass: 684.27
• IUPAC Name: 1-[(3R,6R,7S,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-ethylurea
• SMILES: CCNC(=O)NS1(=O)=NC(=O)C(C)(C)OCC=C[C@H](OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C35H45ClN4O6S/c1-5-37-33(42)39-47(43)26-12-15-31-29(19-26)40(21-35(22-45-31)16-6-8-23-18-25(36)11-14-28(23)35)20-24-10-13-27(24)30(44-4)9-7-17-46-34(2,3)32(41)38-47/h7,9,11-12,14-15,18-19,24,27,30H,5-6,8,10,13,16-17,20-22H2,1-4H3,(H2,37,38,39,41,42,43)/t24-,27+,30-,35-,47?/m0/s1
• InChIKey: POTLTISAOKAZNH-LTDAFVJZSA-N
• XLogP: 5.81
• TPSA: 118.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.29
LogP ≤ 5	5.81
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,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-ethylurea?

The IUPAC name of 1-[(3R,6R,7S,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-ethylurea (CID 174053958) is 1-[(3R,6R,7S,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-ethylurea.

What is the SMILES notation for 1-[(3R,6R,7S,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-ethylurea?

The canonical SMILES for 1-[(3R,6R,7S,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-ethylurea is CCNC(=O)NS1(=O)=NC(=O)C(C)(C)OCC=C[C@H](OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.

What is the InChIKey of 1-[(3R,6R,7S,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-ethylurea?

The InChIKey is POTLTISAOKAZNH-LTDAFVJZSA-N. The full InChI is InChI=1S/C35H45ClN4O6S/c1-5-37-33(42)39-47(43)26-12-15-31-29(19-26)40(21-35(22-45-31)16-6-8-23-18-25(36)11-14-28(23)35)20-24-10-13-27(24)30(44-4)9-7-17-46-34(2,3)32(41)38-47/h7,9,11-12,14-15,18-19,24,27,30H,5-6,8,10,13,16-17,20-22H2,1-4H3,(H2,37,38,39,41,42,43)/t24-,27+,30-,35-,47?/m0/s1.

What are the key properties of 1-[(3R,6R,7S,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-ethylurea?

1-[(3R,6R,7S,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-ethylurea has a molecular weight of 685.29 g/mol, XLogP of 5.81, 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,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-ethylurea is sourced from PubChem (CID 174053958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).