[(4R,5R,6E,8R,9S,10R,20S)-7'-chloro-5-methoxy-11-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-9,10-dimethyl-11,13-dioxo-4-propylspiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-8-yl] acetate

C42H54ClN5O8S — CID 174072580

About [(4R,5R,6E,8R,9S,10R,20S)-7'-chloro-5-methoxy-11-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-9,10-dimethyl-11,13-dioxo-4-propylspiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-8-yl] acetate

[(4R,5R,6E,8R,9S,10R,20S)-7'-chloro-5-methoxy-11-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-9,10-dimethyl-11,13-dioxo-4-propylspiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-8-yl] acetate (PubChem CID 174072580) has the molecular formula C42H54ClN5O8S and a molecular weight of 824.44 g/mol. Its IUPAC name is [(4R,5R,6E,8R,9S,10R,20S)-7'-chloro-5-methoxy-11-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-9,10-dimethyl-11,13-dioxo-4-propylspiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-8-yl] acetate.

Molecular Properties

• Compound Name: [(4R,5R,6E,8R,9S,10R,20S)-7'-chloro-5-methoxy-11-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-9,10-dimethyl-11,13-dioxo-4-propylspiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-8-yl] acetate
• PubChem CID: 174072580
• Molecular Formula: C42H54ClN5O8S
• Molecular Weight: 824.44 g/mol
• Exact Mass: 823.34
• IUPAC Name: [(4R,5R,6E,8R,9S,10R,20S)-7'-chloro-5-methoxy-11-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-9,10-dimethyl-11,13-dioxo-4-propylspiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-8-yl] acetate
• SMILES: CCC[C@@H]1CCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N=S(=O)(NC(=O)c2cn(C)nc2OC)[C@H](C)[C@@H](C)[C@H](OC(C)=O)/C=C/[C@@H]1OC
• InChI: InChI=1S/C42H54ClN5O8S/c1-8-10-29-18-20-48-24-42(19-9-11-30-21-32(43)13-14-34(30)42)25-55-38-15-12-31(22-35(38)48)39(50)45-57(52,46-40(51)33-23-47(5)44-41(33)54-7)27(3)26(2)36(56-28(4)49)16-17-37(29)53-6/h12-17,21-23,26-27,29,36-37H,8-11,18-20,24-25H2,1-7H3,(H,45,46,50,51,52)/b17-16+/t26-,27-,29-,36-,37+,42+,57?/m1/s1
• InChIKey: HNZXKDANUDBKRR-BLPFMIQCSA-N
• XLogP: 6.86
• TPSA: 150.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.44
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6E,8R,9S,10R,20S)-7'-chloro-5-methoxy-11-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-9,10-dimethyl-11,13-dioxo-4-propylspiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-8-yl] acetate?

The IUPAC name of [(4R,5R,6E,8R,9S,10R,20S)-7'-chloro-5-methoxy-11-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-9,10-dimethyl-11,13-dioxo-4-propylspiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-8-yl] acetate (CID 174072580) is [(4R,5R,6E,8R,9S,10R,20S)-7'-chloro-5-methoxy-11-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-9,10-dimethyl-11,13-dioxo-4-propylspiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-8-yl] acetate.

What is the SMILES notation for [(4R,5R,6E,8R,9S,10R,20S)-7'-chloro-5-methoxy-11-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-9,10-dimethyl-11,13-dioxo-4-propylspiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-8-yl] acetate?

The canonical SMILES for [(4R,5R,6E,8R,9S,10R,20S)-7'-chloro-5-methoxy-11-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-9,10-dimethyl-11,13-dioxo-4-propylspiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-8-yl] acetate is CCC[C@@H]1CCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N=S(=O)(NC(=O)c2cn(C)nc2OC)[C@H](C)[C@@H](C)[C@H](OC(C)=O)/C=C/[C@@H]1OC.

What is the InChIKey of [(4R,5R,6E,8R,9S,10R,20S)-7'-chloro-5-methoxy-11-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-9,10-dimethyl-11,13-dioxo-4-propylspiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-8-yl] acetate?

The InChIKey is HNZXKDANUDBKRR-BLPFMIQCSA-N. The full InChI is InChI=1S/C42H54ClN5O8S/c1-8-10-29-18-20-48-24-42(19-9-11-30-21-32(43)13-14-34(30)42)25-55-38-15-12-31(22-35(38)48)39(50)45-57(52,46-40(51)33-23-47(5)44-41(33)54-7)27(3)26(2)36(56-28(4)49)16-17-37(29)53-6/h12-17,21-23,26-27,29,36-37H,8-11,18-20,24-25H2,1-7H3,(H,45,46,50,51,52)/b17-16+/t26-,27-,29-,36-,37+,42+,57?/m1/s1.

What are the key properties of [(4R,5R,6E,8R,9S,10R,20S)-7'-chloro-5-methoxy-11-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-9,10-dimethyl-11,13-dioxo-4-propylspiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-8-yl] acetate?

[(4R,5R,6E,8R,9S,10R,20S)-7'-chloro-5-methoxy-11-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-9,10-dimethyl-11,13-dioxo-4-propylspiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-8-yl] acetate has a molecular weight of 824.44 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R,6E,8R,9S,10R,20S)-7'-chloro-5-methoxy-11-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-9,10-dimethyl-11,13-dioxo-4-propylspiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-8-yl] acetate is sourced from PubChem (CID 174072580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).