(3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-oxo-11-(2-oxo-3-phenoxypropyl)spiro[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]-13-one

C40H47ClN2O6S — CID 167591159

About (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-oxo-11-(2-oxo-3-phenoxypropyl)spiro[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]-13-one

(3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-oxo-11-(2-oxo-3-phenoxypropyl)spiro[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]-13-one (PubChem CID 167591159) has the molecular formula C40H47ClN2O6S and a molecular weight of 719.34 g/mol. Its IUPAC name is (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-oxo-11-(2-oxo-3-phenoxypropyl)spiro[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]-13-one.

Molecular Properties

• Compound Name: (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-oxo-11-(2-oxo-3-phenoxypropyl)spiro[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]-13-one
• PubChem CID: 167591159
• Molecular Formula: C40H47ClN2O6S
• Molecular Weight: 719.34 g/mol
• Exact Mass: 718.28
• IUPAC Name: (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-oxo-11-(2-oxo-3-phenoxypropyl)spiro[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]-13-one
• SMILES: CO[C@H]1/C=C/CCC[S@@](=O)(CC(=O)COc2ccccc2)=NC(=O)c2ccc3c(c2)N(C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C40H47ClN2O6S/c1-28-23-43-26-40(19-10-11-30-21-32(41)16-17-35(30)40)27-49-38-18-15-31(22-36(38)43)39(45)42-50(46,20-9-5-8-14-37(47-3)29(28)2)25-33(44)24-48-34-12-6-4-7-13-34/h4,6-8,12-18,21-22,28-29,37H,5,9-11,19-20,23-27H2,1-3H3/b14-8+/t28-,29+,37-,40-,50+/m0/s1
• InChIKey: NDFSUZIZPQLPLA-USWYNDAISA-N
• XLogP: 7.71
• TPSA: 94.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.34
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
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 (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-oxo-11-(2-oxo-3-phenoxypropyl)spiro[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]-13-one?

The IUPAC name of (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-oxo-11-(2-oxo-3-phenoxypropyl)spiro[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]-13-one (CID 167591159) is (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-oxo-11-(2-oxo-3-phenoxypropyl)spiro[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]-13-one.

What is the SMILES notation for (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-oxo-11-(2-oxo-3-phenoxypropyl)spiro[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]-13-one?

The canonical SMILES for (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-oxo-11-(2-oxo-3-phenoxypropyl)spiro[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]-13-one is CO[C@H]1/C=C/CCC[S@@](=O)(CC(=O)COc2ccccc2)=NC(=O)c2ccc3c(c2)N(C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-oxo-11-(2-oxo-3-phenoxypropyl)spiro[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]-13-one?

The InChIKey is NDFSUZIZPQLPLA-USWYNDAISA-N. The full InChI is InChI=1S/C40H47ClN2O6S/c1-28-23-43-26-40(19-10-11-30-21-32(41)16-17-35(30)40)27-49-38-18-15-31(22-36(38)43)39(45)42-50(46,20-9-5-8-14-37(47-3)29(28)2)25-33(44)24-48-34-12-6-4-7-13-34/h4,6-8,12-18,21-22,28-29,37H,5,9-11,19-20,23-27H2,1-3H3/b14-8+/t28-,29+,37-,40-,50+/m0/s1.

What are the key properties of (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-oxo-11-(2-oxo-3-phenoxypropyl)spiro[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]-13-one?

(3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-oxo-11-(2-oxo-3-phenoxypropyl)spiro[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]-13-one has a molecular weight of 719.34 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-oxo-11-(2-oxo-3-phenoxypropyl)spiro[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]-13-one is sourced from PubChem (CID 167591159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).