(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-12-[(2S)-1-[(1S,3R,4R)-3-methoxy-4-trimethylsilyloxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-18-trimethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C57H95NO13Si2 — CID 59732464

About (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-12-[(2S)-1-[(1S,3R,4R)-3-methoxy-4-trimethylsilyloxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-18-trimethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-12-[(2S)-1-[(1S,3R,4R)-3-methoxy-4-trimethylsilyloxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-18-trimethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 59732464) has the molecular formula C57H95NO13Si2 and a molecular weight of 1058.55 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-12-[(2S)-1-[(1S,3R,4R)-3-methoxy-4-trimethylsilyloxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-18-trimethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-12-[(2S)-1-[(1S,3R,4R)-3-methoxy-4-trimethylsilyloxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-18-trimethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 59732464
• Molecular Formula: C57H95NO13Si2
• Molecular Weight: 1058.55 g/mol
• Exact Mass: 1057.63
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-12-[(2S)-1-[(1S,3R,4R)-3-methoxy-4-trimethylsilyloxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-18-trimethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@@H](C)C[C@@H]2CC[C@@H](O[Si](C)(C)C)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O[Si](C)(C)C)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
• InChI: InChI=1S/C57H95NO13Si2/c1-36-22-18-17-19-23-37(2)48(65-8)34-44-27-25-42(7)57(64,69-44)54(61)55(62)58-29-21-20-24-45(58)56(63)68-49(39(4)32-43-26-28-47(50(33-43)66-9)70-72(11,12)13)35-46(59)38(3)31-41(6)52(71-73(14,15)16)53(67-10)51(60)40(5)30-36/h17-19,22-23,31,36,38-40,42-45,47-50,52-53,64H,20-21,24-30,32-35H2,1-16H3/b19-17+,22-18-,37-23+,41-31+/t36-,38-,39+,40-,42-,43+,44+,45+,47-,48+,49+,50-,52-,53+,57-/m1/s1
• InChIKey: OVAXNVNZEZWFKO-ARXZVPBUSA-N
• XLogP: 9.90
• TPSA: 173.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.55
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-12-[(2S)-1-[(1S,3R,4R)-3-methoxy-4-trimethylsilyloxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-18-trimethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-12-[(2S)-1-[(1S,3R,4R)-3-methoxy-4-trimethylsilyloxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-18-trimethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 59732464) is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-12-[(2S)-1-[(1S,3R,4R)-3-methoxy-4-trimethylsilyloxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-18-trimethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-12-[(2S)-1-[(1S,3R,4R)-3-methoxy-4-trimethylsilyloxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-18-trimethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-12-[(2S)-1-[(1S,3R,4R)-3-methoxy-4-trimethylsilyloxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-18-trimethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@@H](C)C[C@@H]2CC[C@@H](O[Si](C)(C)C)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O[Si](C)(C)C)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-12-[(2S)-1-[(1S,3R,4R)-3-methoxy-4-trimethylsilyloxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-18-trimethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is OVAXNVNZEZWFKO-ARXZVPBUSA-N. The full InChI is InChI=1S/C57H95NO13Si2/c1-36-22-18-17-19-23-37(2)48(65-8)34-44-27-25-42(7)57(64,69-44)54(61)55(62)58-29-21-20-24-45(58)56(63)68-49(39(4)32-43-26-28-47(50(33-43)66-9)70-72(11,12)13)35-46(59)38(3)31-41(6)52(71-73(14,15)16)53(67-10)51(60)40(5)30-36/h17-19,22-23,31,36,38-40,42-45,47-50,52-53,64H,20-21,24-30,32-35H2,1-16H3/b19-17+,22-18-,37-23+,41-31+/t36-,38-,39+,40-,42-,43+,44+,45+,47-,48+,49+,50-,52-,53+,57-/m1/s1.

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-12-[(2S)-1-[(1S,3R,4R)-3-methoxy-4-trimethylsilyloxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-18-trimethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-12-[(2S)-1-[(1S,3R,4R)-3-methoxy-4-trimethylsilyloxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-18-trimethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 1058.55 g/mol, XLogP of 9.90, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1-hydroxy-19,30-dimethoxy-12-[(2S)-1-[(1S,3R,4R)-3-methoxy-4-trimethylsilyloxycyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-18-trimethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 59732464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).