1-[(3R,6R,7S,8Z,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-(oxan-4-yl)urea

C38H49ClN4O7S — CID 168833135

About 1-[(3R,6R,7S,8Z,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-(oxan-4-yl)urea

1-[(3R,6R,7S,8Z,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-(oxan-4-yl)urea (PubChem CID 168833135) has the molecular formula C38H49ClN4O7S and a molecular weight of 741.35 g/mol. Its IUPAC name is 1-[(3R,6R,7S,8Z,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-(oxan-4-yl)urea.

Molecular Properties

• Compound Name: 1-[(3R,6R,7S,8Z,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-(oxan-4-yl)urea
• PubChem CID: 168833135
• Molecular Formula: C38H49ClN4O7S
• Molecular Weight: 741.35 g/mol
• Exact Mass: 740.30
• IUPAC Name: 1-[(3R,6R,7S,8Z,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-(oxan-4-yl)urea
• SMILES: CO[C@H]1/C=C/COC(C)(C)C(=O)N=S(=O)(NC(=O)NC2CCOCC2)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H49ClN4O7S/c1-37(2)35(44)41-51(46,42-36(45)40-28-14-18-48-19-15-28)29-10-13-34-32(21-29)43(22-26-8-11-30(26)33(47-3)7-5-17-50-37)23-38(24-49-34)16-4-6-25-20-27(39)9-12-31(25)38/h5,7,9-10,12-13,20-21,26,28,30,33H,4,6,8,11,14-19,22-24H2,1-3H3,(H2,40,41,42,44,45,46)/b7-5+/t26-,30+,33-,38-,51?/m0/s1
• InChIKey: PTNRDAAMSJGDTI-WHQDENEOSA-N
• XLogP: 5.97
• TPSA: 127.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.35
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,8Z,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-(oxan-4-yl)urea?

The IUPAC name of 1-[(3R,6R,7S,8Z,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-(oxan-4-yl)urea (CID 168833135) is 1-[(3R,6R,7S,8Z,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-(oxan-4-yl)urea.

What is the SMILES notation for 1-[(3R,6R,7S,8Z,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-(oxan-4-yl)urea?

The canonical SMILES for 1-[(3R,6R,7S,8Z,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-(oxan-4-yl)urea is CO[C@H]1/C=C/COC(C)(C)C(=O)N=S(=O)(NC(=O)NC2CCOCC2)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,8Z,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-(oxan-4-yl)urea?

The InChIKey is PTNRDAAMSJGDTI-WHQDENEOSA-N. The full InChI is InChI=1S/C38H49ClN4O7S/c1-37(2)35(44)41-51(46,42-36(45)40-28-14-18-48-19-15-28)29-10-13-34-32(21-29)43(22-26-8-11-30(26)33(47-3)7-5-17-50-37)23-38(24-49-34)16-4-6-25-20-27(39)9-12-31(25)38/h5,7,9-10,12-13,20-21,26,28,30,33H,4,6,8,11,14-19,22-24H2,1-3H3,(H2,40,41,42,44,45,46)/b7-5+/t26-,30+,33-,38-,51?/m0/s1.

What are the key properties of 1-[(3R,6R,7S,8Z,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-(oxan-4-yl)urea?

1-[(3R,6R,7S,8Z,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-(oxan-4-yl)urea has a molecular weight of 741.35 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,6R,7S,8Z,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-(oxan-4-yl)urea is sourced from PubChem (CID 168833135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).