(6'E,8'S,9'S,12'R,13'E,15'E)-21'-chloro-5'-hydroxy-12',20'-dimethoxy-9'-(2-methoxyethoxymethoxy)-2',6',8',16'-tetramethylspiro[1,3-dithiane-2,11'-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene]-3'-one

C34H50ClNO7S2 — CID 177403665

About (6'E,8'S,9'S,12'R,13'E,15'E)-21'-chloro-5'-hydroxy-12',20'-dimethoxy-9'-(2-methoxyethoxymethoxy)-2',6',8',16'-tetramethylspiro[1,3-dithiane-2,11'-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene]-3'-one

(6'E,8'S,9'S,12'R,13'E,15'E)-21'-chloro-5'-hydroxy-12',20'-dimethoxy-9'-(2-methoxyethoxymethoxy)-2',6',8',16'-tetramethylspiro[1,3-dithiane-2,11'-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene]-3'-one (PubChem CID 177403665) has the molecular formula C34H50ClNO7S2 and a molecular weight of 684.36 g/mol. Its IUPAC name is (6'E,8'S,9'S,12'R,13'E,15'E)-21'-chloro-5'-hydroxy-12',20'-dimethoxy-9'-(2-methoxyethoxymethoxy)-2',6',8',16'-tetramethylspiro[1,3-dithiane-2,11'-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene]-3'-one.

Molecular Properties

• Compound Name: (6'E,8'S,9'S,12'R,13'E,15'E)-21'-chloro-5'-hydroxy-12',20'-dimethoxy-9'-(2-methoxyethoxymethoxy)-2',6',8',16'-tetramethylspiro[1,3-dithiane-2,11'-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene]-3'-one
• PubChem CID: 177403665
• Molecular Formula: C34H50ClNO7S2
• Molecular Weight: 684.36 g/mol
• Exact Mass: 683.27
• IUPAC Name: (6'E,8'S,9'S,12'R,13'E,15'E)-21'-chloro-5'-hydroxy-12',20'-dimethoxy-9'-(2-methoxyethoxymethoxy)-2',6',8',16'-tetramethylspiro[1,3-dithiane-2,11'-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene]-3'-one
• SMILES: COCCOCO[C@H]1CC2(SCCCS2)[C@H](OC)/C=C/C=C(\C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)CC(O)/C(C)=C/[C@@H]1C
• InChI: InChI=1S/C34H50ClNO7S2/c1-23-10-8-11-31(41-7)34(44-14-9-15-45-34)21-30(43-22-42-13-12-39-5)25(3)17-24(2)28(37)20-32(38)36(4)27-18-26(16-23)19-29(40-6)33(27)35/h8,10-11,17-19,25,28,30-31,37H,9,12-16,20-22H2,1-7H3/b11-8+,23-10+,24-17+/t25-,28?,30-,31+/m0/s1
• InChIKey: QCUXDUNDCMVFHR-VKTXOHAVSA-N
• XLogP: 6.68
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.36
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6'E,8'S,9'S,12'R,13'E,15'E)-21'-chloro-5'-hydroxy-12',20'-dimethoxy-9'-(2-methoxyethoxymethoxy)-2',6',8',16'-tetramethylspiro[1,3-dithiane-2,11'-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene]-3'-one?

The IUPAC name of (6'E,8'S,9'S,12'R,13'E,15'E)-21'-chloro-5'-hydroxy-12',20'-dimethoxy-9'-(2-methoxyethoxymethoxy)-2',6',8',16'-tetramethylspiro[1,3-dithiane-2,11'-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene]-3'-one (CID 177403665) is (6'E,8'S,9'S,12'R,13'E,15'E)-21'-chloro-5'-hydroxy-12',20'-dimethoxy-9'-(2-methoxyethoxymethoxy)-2',6',8',16'-tetramethylspiro[1,3-dithiane-2,11'-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene]-3'-one.

What is the SMILES notation for (6'E,8'S,9'S,12'R,13'E,15'E)-21'-chloro-5'-hydroxy-12',20'-dimethoxy-9'-(2-methoxyethoxymethoxy)-2',6',8',16'-tetramethylspiro[1,3-dithiane-2,11'-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene]-3'-one?

The canonical SMILES for (6'E,8'S,9'S,12'R,13'E,15'E)-21'-chloro-5'-hydroxy-12',20'-dimethoxy-9'-(2-methoxyethoxymethoxy)-2',6',8',16'-tetramethylspiro[1,3-dithiane-2,11'-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene]-3'-one is COCCOCO[C@H]1CC2(SCCCS2)[C@H](OC)/C=C/C=C(\C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)CC(O)/C(C)=C/[C@@H]1C.

What is the InChIKey of (6'E,8'S,9'S,12'R,13'E,15'E)-21'-chloro-5'-hydroxy-12',20'-dimethoxy-9'-(2-methoxyethoxymethoxy)-2',6',8',16'-tetramethylspiro[1,3-dithiane-2,11'-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene]-3'-one?

The InChIKey is QCUXDUNDCMVFHR-VKTXOHAVSA-N. The full InChI is InChI=1S/C34H50ClNO7S2/c1-23-10-8-11-31(41-7)34(44-14-9-15-45-34)21-30(43-22-42-13-12-39-5)25(3)17-24(2)28(37)20-32(38)36(4)27-18-26(16-23)19-29(40-6)33(27)35/h8,10-11,17-19,25,28,30-31,37H,9,12-16,20-22H2,1-7H3/b11-8+,23-10+,24-17+/t25-,28?,30-,31+/m0/s1.

What are the key properties of (6'E,8'S,9'S,12'R,13'E,15'E)-21'-chloro-5'-hydroxy-12',20'-dimethoxy-9'-(2-methoxyethoxymethoxy)-2',6',8',16'-tetramethylspiro[1,3-dithiane-2,11'-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene]-3'-one?

(6'E,8'S,9'S,12'R,13'E,15'E)-21'-chloro-5'-hydroxy-12',20'-dimethoxy-9'-(2-methoxyethoxymethoxy)-2',6',8',16'-tetramethylspiro[1,3-dithiane-2,11'-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene]-3'-one has a molecular weight of 684.36 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6'E,8'S,9'S,12'R,13'E,15'E)-21'-chloro-5'-hydroxy-12',20'-dimethoxy-9'-(2-methoxyethoxymethoxy)-2',6',8',16'-tetramethylspiro[1,3-dithiane-2,11'-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene]-3'-one is sourced from PubChem (CID 177403665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).