(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-9-[(3R,4S,6R)-4,6-dimethyl-3-(tritiomethylsulfanyloxy)oxan-2-yl]oxy-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,6-trimethyl-5-tritiooxyoxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one;methanethiol

C77H138O22S2 — CID 160968614

About (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-9-[(3R,4S,6R)-4,6-dimethyl-3-(tritiomethylsulfanyloxy)oxan-2-yl]oxy-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,6-trimethyl-5-tritiooxyoxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one;methanethiol

(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-9-[(3R,4S,6R)-4,6-dimethyl-3-(tritiomethylsulfanyloxy)oxan-2-yl]oxy-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,6-trimethyl-5-tritiooxyoxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one;methanethiol (PubChem CID 160968614) has the molecular formula C77H138O22S2 and a molecular weight of 1484.08 g/mol. Its IUPAC name is (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-9-[(3R,4S,6R)-4,6-dimethyl-3-(tritiomethylsulfanyloxy)oxan-2-yl]oxy-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,6-trimethyl-5-tritiooxyoxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one;methanethiol.

Molecular Properties

• Compound Name: (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-9-[(3R,4S,6R)-4,6-dimethyl-3-(tritiomethylsulfanyloxy)oxan-2-yl]oxy-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,6-trimethyl-5-tritiooxyoxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one;methanethiol
• PubChem CID: 160968614
• Molecular Formula: C77H138O22S2
• Molecular Weight: 1484.08 g/mol
• Exact Mass: 1482.93
• IUPAC Name: (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-9-[(3R,4S,6R)-4,6-dimethyl-3-(tritiomethylsulfanyloxy)oxan-2-yl]oxy-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,6-trimethyl-5-tritiooxyoxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one;methanethiol
• SMILES: C=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@H]1O.CS.[3H]CSO[C@H]1C(O[C@@H]2[C@@H](C)[C@H](OC3CC(C)(C)[C@@H](O[3H])[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)C(=C)[C@@H]3OC(C)(C)O[C@H]([C@@H]3C)[C@H](C)C[C@]2(C)O)O[C@H](C)C[C@@H]1C
• InChI: InChI=1S/C40H70O11S.C36H64O11.CH4S/c1-16-28-23(5)33-24(6)30(49-39(12,13)50-33)21(3)18-40(14,43)35(48-37-31(51-52-15)20(2)17-22(4)44-37)25(7)32(26(8)36(42)46-28)47-29-19-38(10,11)34(41)27(9)45-29;1-13-25-20(5)29(39)21(6)27(37)18(3)15-36(12,42)32(47-34-28(38)17(2)14-19(4)43-34)22(7)30(23(8)33(41)45-25)46-26-16-35(10,11)31(40)24(9)44-26;1-2/h20-22,24-35,37,41,43H,5,16-19H2,1-4,6-15H3;17-19,21-32,34,37-40,42H,5,13-16H2,1-4,6-12H3;2H,1H3/t20-,21+,22+,24-,25-,26+,27-,28+,29?,30-,31+,32-,33-,34-,35+,37?,40-;17-,18+,19+,21-,22-,23+,24-,25+,26?,27-,28+,29-,30-,31-,32+,34?,36-;/m00./s1/i15T,41T
• InChIKey: SXYOYBBLAKFDLL-XZRDNZSZSA-N
• XLogP: 11.07
• TPSA: 295.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1484.08
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-9-[(3R,4S,6R)-4,6-dimethyl-3-(tritiomethylsulfanyloxy)oxan-2-yl]oxy-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,6-trimethyl-5-tritiooxyoxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one;methanethiol?

The IUPAC name of (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-9-[(3R,4S,6R)-4,6-dimethyl-3-(tritiomethylsulfanyloxy)oxan-2-yl]oxy-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,6-trimethyl-5-tritiooxyoxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one;methanethiol (CID 160968614) is (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-9-[(3R,4S,6R)-4,6-dimethyl-3-(tritiomethylsulfanyloxy)oxan-2-yl]oxy-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,6-trimethyl-5-tritiooxyoxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one;methanethiol.

What is the SMILES notation for (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-9-[(3R,4S,6R)-4,6-dimethyl-3-(tritiomethylsulfanyloxy)oxan-2-yl]oxy-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,6-trimethyl-5-tritiooxyoxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one;methanethiol?

The canonical SMILES for (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-9-[(3R,4S,6R)-4,6-dimethyl-3-(tritiomethylsulfanyloxy)oxan-2-yl]oxy-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,6-trimethyl-5-tritiooxyoxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one;methanethiol is C=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@H]1O.CS.[3H]CSO[C@H]1C(O[C@@H]2[C@@H](C)[C@H](OC3CC(C)(C)[C@@H](O[3H])[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)C(=C)[C@@H]3OC(C)(C)O[C@H]([C@@H]3C)[C@H](C)C[C@]2(C)O)O[C@H](C)C[C@@H]1C.

What is the InChIKey of (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-9-[(3R,4S,6R)-4,6-dimethyl-3-(tritiomethylsulfanyloxy)oxan-2-yl]oxy-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,6-trimethyl-5-tritiooxyoxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one;methanethiol?

The InChIKey is SXYOYBBLAKFDLL-XZRDNZSZSA-N. The full InChI is InChI=1S/C40H70O11S.C36H64O11.CH4S/c1-16-28-23(5)33-24(6)30(49-39(12,13)50-33)21(3)18-40(14,43)35(48-37-31(51-52-15)20(2)17-22(4)44-37)25(7)32(26(8)36(42)46-28)47-29-19-38(10,11)34(41)27(9)45-29;1-13-25-20(5)29(39)21(6)27(37)18(3)15-36(12,42)32(47-34-28(38)17(2)14-19(4)43-34)22(7)30(23(8)33(41)45-25)46-26-16-35(10,11)31(40)24(9)44-26;1-2/h20-22,24-35,37,41,43H,5,16-19H2,1-4,6-15H3;17-19,21-32,34,37-40,42H,5,13-16H2,1-4,6-12H3;2H,1H3/t20-,21+,22+,24-,25-,26+,27-,28+,29?,30-,31+,32-,33-,34-,35+,37?,40-;17-,18+,19+,21-,22-,23+,24-,25+,26?,27-,28+,29-,30-,31-,32+,34?,36-;/m00./s1/i15T,41T;;.

What are the key properties of (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-9-[(3R,4S,6R)-4,6-dimethyl-3-(tritiomethylsulfanyloxy)oxan-2-yl]oxy-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,6-trimethyl-5-tritiooxyoxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one;methanethiol?

(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-9-[(3R,4S,6R)-4,6-dimethyl-3-(tritiomethylsulfanyloxy)oxan-2-yl]oxy-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,6-trimethyl-5-tritiooxyoxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one;methanethiol has a molecular weight of 1484.08 g/mol, XLogP of 11.07, 14 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-9-[(3R,4S,6R)-4,6-dimethyl-3-(tritiomethylsulfanyloxy)oxan-2-yl]oxy-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,6-trimethyl-5-tritiooxyoxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;(3R,4S,5S,6R,7S,9R,10S,11S,12R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-methylidene-oxacyclotetradecan-2-one;methanethiol is sourced from PubChem (CID 160968614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).