(1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one

C126H168O21S6 — CID 158549753

About (1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one

(1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one (PubChem CID 158549753) has the molecular formula C126H168O21S6 and a molecular weight of 2211.11 g/mol. Its IUPAC name is (1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one.

Molecular Properties

• Compound Name: (1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
• PubChem CID: 158549753
• Molecular Formula: C126H168O21S6
• Molecular Weight: 2211.11 g/mol
• Exact Mass: 2209.04
• IUPAC Name: (1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
• SMILES: CC(=O)C1CCC2C3C[C@@H]4C5=CC(=O)CC[C@]5(CS4(=O)=O)C3CC[C@]12C.CC(=O)C1CCC2C3C[C@@H]4C5=CC(=O)CC[C@]5(CS4=O)C3CC[C@]12C.CC(=O)C1CCC2C3C[C@H]4SC[C@@]5(CCC(=O)C=C45)C3CC[C@]12C.C[C@]12CCC3C(C[C@@H]4C5=CC(=O)CC[C@@]53CS4(=O)=O)C1CCC2C(=O)CO.C[C@]12CCC3C(C[C@@H]4C5=CC(=O)CC[C@@]53CS4=O)C1CCC2C(=O)CO.C[C@]12CCC3C(C[C@H]4SC[C@@]35CCC(=O)C=C45)C1CCC2C(=O)CO
• InChI: InChI=1S/C21H28O5S.2C21H28O4S.2C21H28O3S.C21H28O2S/c1-20-6-5-15-13(14(20)2-3-16(20)18(24)10-22)9-19-17-8-12(23)4-7-21(15,17)11-27(19,25)26;1-12(22)15-3-4-16-14-10-19-18-9-13(23)5-8-21(18,11-26(19,24)25)17(14)6-7-20(15,16)2;1-20-6-5-15-13(14(20)2-3-16(20)18(24)10-22)9-19-17-8-12(23)4-7-21(15,17)11-26(19)25;1-12(22)15-3-4-16-14-10-19-18-9-13(23)5-8-21(18,11-25(19)24)17(14)6-7-20(15,16)2;1-20-6-5-15-13(14(20)2-3-16(20)18(24)10-22)9-19-17-8-12(23)4-7-21(15,17)11-25-19;1-12(22)15-3-4-16-14-10-19-18-9-13(23)5-8-21(18,11-24-19)17(14)6-7-20(15,16)2/h8,13-16,19,22H,2-7,9-11H2,1H3;9,14-17,19H,3-8,10-11H2,1-2H3;8,13-16,19,22H,2-7,9-11H2,1H3;9,14-17,19H,3-8,10-11H2,1-2H3;8,13-16,19,22H,2-7,9-11H2,1H3;9,14-17,19H,3-8,10-11H2,1-2H3/t13?,14?,15?,16?,19-,20+,21+;14?,15?,16?,17?,19-,20-,21+;13?,14?,15?,16?,19-,20+,21+,26?;14?,15?,16?,17?,19-,20-,21+,25?;13?,14?,15?,16?,19-,20+,21+;14?,15?,16?,17?,19-,20-,21+/m111111/s1
• InChIKey: HPOKWVQUWRDDGS-IEOXGPSRSA-N
• XLogP: 18.88
• TPSA: 367.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2211.11
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?

The IUPAC name of (1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one (CID 158549753) is (1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one.

What is the SMILES notation for (1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?

The canonical SMILES for (1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one is CC(=O)C1CCC2C3C[C@@H]4C5=CC(=O)CC[C@]5(CS4(=O)=O)C3CC[C@]12C.CC(=O)C1CCC2C3C[C@@H]4C5=CC(=O)CC[C@]5(CS4=O)C3CC[C@]12C.CC(=O)C1CCC2C3C[C@H]4SC[C@@]5(CCC(=O)C=C45)C3CC[C@]12C.C[C@]12CCC3C(C[C@@H]4C5=CC(=O)CC[C@@]53CS4(=O)=O)C1CCC2C(=O)CO.C[C@]12CCC3C(C[C@@H]4C5=CC(=O)CC[C@@]53CS4=O)C1CCC2C(=O)CO.C[C@]12CCC3C(C[C@H]4SC[C@@]35CCC(=O)C=C45)C1CCC2C(=O)CO.

What is the InChIKey of (1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?

The InChIKey is HPOKWVQUWRDDGS-IEOXGPSRSA-N. The full InChI is InChI=1S/C21H28O5S.2C21H28O4S.2C21H28O3S.C21H28O2S/c1-20-6-5-15-13(14(20)2-3-16(20)18(24)10-22)9-19-17-8-12(23)4-7-21(15,17)11-27(19,25)26;1-12(22)15-3-4-16-14-10-19-18-9-13(23)5-8-21(18,11-26(19,24)25)17(14)6-7-20(15,16)2;1-20-6-5-15-13(14(20)2-3-16(20)18(24)10-22)9-19-17-8-12(23)4-7-21(15,17)11-26(19)25;1-12(22)15-3-4-16-14-10-19-18-9-13(23)5-8-21(18,11-25(19)24)17(14)6-7-20(15,16)2;1-20-6-5-15-13(14(20)2-3-16(20)18(24)10-22)9-19-17-8-12(23)4-7-21(15,17)11-25-19;1-12(22)15-3-4-16-14-10-19-18-9-13(23)5-8-21(18,11-24-19)17(14)6-7-20(15,16)2/h8,13-16,19,22H,2-7,9-11H2,1H3;9,14-17,19H,3-8,10-11H2,1-2H3;8,13-16,19,22H,2-7,9-11H2,1H3;9,14-17,19H,3-8,10-11H2,1-2H3;8,13-16,19,22H,2-7,9-11H2,1H3;9,14-17,19H,3-8,10-11H2,1-2H3/t13?,14?,15?,16?,19-,20+,21+;14?,15?,16?,17?,19-,20-,21+;13?,14?,15?,16?,19-,20+,21+,26?;14?,15?,16?,17?,19-,20-,21+,25?;13?,14?,15?,16?,19-,20+,21+;14?,15?,16?,17?,19-,20-,21+/m111111/s1.

What are the key properties of (1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one?

(1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one has a molecular weight of 2211.11 g/mol, XLogP of 18.88, 9 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,12R)-6-acetyl-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19,19-dioxo-19λ6-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one;(1S,5S,12R)-6-(2-hydroxyacetyl)-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one is sourced from PubChem (CID 158549753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).