[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol

C111H169N3O19S3 — CID 159871387

About [(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol

[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol (PubChem CID 159871387) has the molecular formula C111H169N3O19S3 and a molecular weight of 1945.78 g/mol. Its IUPAC name is [(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol.

Molecular Properties

• Compound Name: [(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol
• PubChem CID: 159871387
• Molecular Formula: C111H169N3O19S3
• Molecular Weight: 1945.78 g/mol
• Exact Mass: 1944.15
• IUPAC Name: [(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol
• SMILES: C.CC(C)S.CCOC(=O)OC.CCOC(=O)OC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(N)=O)CC[C@]5(C)CC[C@]34C)C2=CC1=O.CCOC(=O)Oc1c(O)cc2c(c1C)C(SC(C)C)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C.CCOC(=O)Oc1cc2c(c(C)c1O)C(SC(C)C)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C.CO
• InChI: InChI=1S/2C35H51NO5S.C32H43NO5.C4H8O3.C3H8S.CH4O.CH4/c1-10-40-30(39)41-23-17-22-27(21(4)28(23)37)24(42-20(2)3)18-25-33(22,7)14-16-35(9)26-19-32(6,29(36)38)12-11-31(26,5)13-15-34(25,35)8;1-10-40-30(39)41-28-21(4)27-22(17-23(28)37)33(7)14-16-35(9)26-19-32(6,29(36)38)12-11-31(26,5)13-15-34(35,8)25(33)18-24(27)42-20(2)3;1-8-37-27(36)38-25-19(2)20-9-10-23-30(5,21(20)17-22(25)34)14-16-32(7)24-18-29(4,26(33)35)12-11-28(24,3)13-15-31(23,32)6;1-3-7-4(5)6-2;1-3(2)4;1-2;/h2*17-18,20,24,26,37H,10-16,19H2,1-9H3,(H2,36,38);9-10,17,24H,8,11-16,18H2,1-7H3,(H2,33,35);3H2,1-2H3;3-4H,1-2H3;2H,1H3;1H4/t2*24?,26-,31-,32-,33+,34-,35+;24-,28-,29-,30+,31-,32+;;;;/m111..../s1
• InChIKey: NSJVQRUSRDBOQH-ZXQYTATASA-N
• XLogP: 26.10
• TPSA: 349.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1945.78
LogP ≤ 5	26.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol?

The IUPAC name of [(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol (CID 159871387) is [(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol.

What is the SMILES notation for [(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol?

The canonical SMILES for [(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol is C.CC(C)S.CCOC(=O)OC.CCOC(=O)OC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(N)=O)CC[C@]5(C)CC[C@]34C)C2=CC1=O.CCOC(=O)Oc1c(O)cc2c(c1C)C(SC(C)C)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C.CCOC(=O)Oc1cc2c(c(C)c1O)C(SC(C)C)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C.CO.

What is the InChIKey of [(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol?

The InChIKey is NSJVQRUSRDBOQH-ZXQYTATASA-N. The full InChI is InChI=1S/2C35H51NO5S.C32H43NO5.C4H8O3.C3H8S.CH4O.CH4/c1-10-40-30(39)41-23-17-22-27(21(4)28(23)37)24(42-20(2)3)18-25-33(22,7)14-16-35(9)26-19-32(6,29(36)38)12-11-31(26,5)13-15-34(25,35)8;1-10-40-30(39)41-28-21(4)27-22(17-23(28)37)33(7)14-16-35(9)26-19-32(6,29(36)38)12-11-31(26,5)13-15-34(35,8)25(33)18-24(27)42-20(2)3;1-8-37-27(36)38-25-19(2)20-9-10-23-30(5,21(20)17-22(25)34)14-16-32(7)24-18-29(4,26(33)35)12-11-28(24,3)13-15-31(23,32)6;1-3-7-4(5)6-2;1-3(2)4;1-2;/h2*17-18,20,24,26,37H,10-16,19H2,1-9H3,(H2,36,38);9-10,17,24H,8,11-16,18H2,1-7H3,(H2,33,35);3H2,1-2H3;3-4H,1-2H3;2H,1H3;1H4/t2*24?,26-,31-,32-,33+,34-,35+;24-,28-,29-,30+,31-,32+;;;;/m111..../s1.

What are the key properties of [(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol?

[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol has a molecular weight of 1945.78 g/mol, XLogP of 26.10, 14 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-3-yl] ethyl carbonate;[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-5-propan-2-ylsulfanyl-7,8,9,10,12,12a,13,14-octahydro-5H-picen-2-yl] ethyl carbonate;ethyl methyl carbonate;methane;methanol;propane-2-thiol is sourced from PubChem (CID 159871387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).