(3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[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;ethane

C41H57ClN2O7S — CID 167657564

About (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[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;ethane

(3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[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;ethane (PubChem CID 167657564) has the molecular formula C41H57ClN2O7S and a molecular weight of 757.43 g/mol. Its IUPAC name is (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[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;ethane.

Molecular Properties

• Compound Name: (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[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;ethane
• PubChem CID: 167657564
• Molecular Formula: C41H57ClN2O7S
• Molecular Weight: 757.43 g/mol
• Exact Mass: 756.36
• IUPAC Name: (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[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;ethane
• SMILES: CC.CO[C@H]1/C=C/CCC[S@@](=O)(CC(=O)COC2CCOCC2)=NC(=O)c2ccc3c(c2)N(C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C39H51ClN2O7S.C2H6/c1-27-22-42-25-39(16-7-8-29-20-31(40)11-12-34(29)39)26-49-37-13-10-30(21-35(37)42)38(44)41-50(45,19-6-4-5-9-36(46-3)28(27)2)24-32(43)23-48-33-14-17-47-18-15-33;1-2/h5,9-13,20-21,27-28,33,36H,4,6-8,14-19,22-26H2,1-3H3;1-2H3/b9-5+;/t27-,28+,36-,39-,50+;/m0./s1
• InChIKey: RMFODMGZVFHJOQ-ZMKDSPQTSA-N
• XLogP: 7.85
• TPSA: 103.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.43
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
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 (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[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;ethane?

The IUPAC name of (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[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;ethane (CID 167657564) is (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[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;ethane.

What is the SMILES notation for (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[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;ethane?

The canonical SMILES for (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[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;ethane is CC.CO[C@H]1/C=C/CCC[S@@](=O)(CC(=O)COC2CCOCC2)=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-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[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;ethane?

The InChIKey is RMFODMGZVFHJOQ-ZMKDSPQTSA-N. The full InChI is InChI=1S/C39H51ClN2O7S.C2H6/c1-27-22-42-25-39(16-7-8-29-20-31(40)11-12-34(29)39)26-49-37-13-10-30(21-35(37)42)38(44)41-50(45,19-6-4-5-9-36(46-3)28(27)2)24-32(43)23-48-33-14-17-47-18-15-33;1-2/h5,9-13,20-21,27-28,33,36H,4,6-8,14-19,22-26H2,1-3H3;1-2H3/b9-5+;/t27-,28+,36-,39-,50+;/m0./s1.

What are the key properties of (3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[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;ethane?

(3R,4R,5S,6E,11R,20S)-7'-chloro-5-methoxy-3,4-dimethyl-11-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[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;ethane has a molecular weight of 757.43 g/mol, XLogP of 7.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-[3-(oxan-4-yloxy)-2-oxopropyl]-11-oxospiro[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;ethane is sourced from PubChem (CID 167657564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).