(6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol

C38H57ClN2O4S — CID 142443623

About (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol

(6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol (PubChem CID 142443623) has the molecular formula C38H57ClN2O4S and a molecular weight of 673.40 g/mol. Its IUPAC name is (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol.

Molecular Properties

• Compound Name: (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol
• PubChem CID: 142443623
• Molecular Formula: C38H57ClN2O4S
• Molecular Weight: 673.40 g/mol
• Exact Mass: 672.37
• IUPAC Name: (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol
• SMILES: CC.CCC1C(O)/C=C/CC(C)C(C)SNC(=O)c2ccc3c(c2)N(CC1C)CC1(CCCc2cc(Cl)ccc21)CO3.CCCO
• InChI: InChI=1S/C33H43ClN2O3S.C3H8O.C2H6/c1-5-27-22(3)18-36-19-33(15-7-9-24-16-26(34)12-13-28(24)33)20-39-31-14-11-25(17-29(31)36)32(38)35-40-23(4)21(2)8-6-10-30(27)37;1-2-3-4;1-2/h6,10-14,16-17,21-23,27,30,37H,5,7-9,15,18-20H2,1-4H3,(H,35,38);4H,2-3H2,1H3;1-2H3/b10-6+
• InChIKey: WEGILYJDYLXBGN-DOLBFOAYSA-N
• XLogP: 8.61
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.40
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol?

The IUPAC name of (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol (CID 142443623) is (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol.

What is the SMILES notation for (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol?

The canonical SMILES for (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol is CC.CCC1C(O)/C=C/CC(C)C(C)SNC(=O)c2ccc3c(c2)N(CC1C)CC1(CCCc2cc(Cl)ccc21)CO3.CCCO.

What is the InChIKey of (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol?

The InChIKey is WEGILYJDYLXBGN-DOLBFOAYSA-N. The full InChI is InChI=1S/C33H43ClN2O3S.C3H8O.C2H6/c1-5-27-22(3)18-36-19-33(15-7-9-24-16-26(34)12-13-28(24)33)20-39-31-14-11-25(17-29(31)36)32(38)35-40-23(4)21(2)8-6-10-30(27)37;1-2-3-4;1-2/h6,10-14,16-17,21-23,27,30,37H,5,7-9,15,18-20H2,1-4H3,(H,35,38);4H,2-3H2,1H3;1-2H3/b10-6+;;.

What are the key properties of (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol?

(6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol has a molecular weight of 673.40 g/mol, XLogP of 8.61, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-7'-chloro-4-ethyl-5-hydroxy-3,9,10-trimethylspiro[18-oxa-11-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,14(23),15,17(22)-tetraene-20,4'-2,3-dihydro-1H-naphthalene]-13-one;ethane;propan-1-ol is sourced from PubChem (CID 142443623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).