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

C57H93NO13Si — CID 91021431

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

(1R,9S,12S,18R,19R,21R,23S,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-18-triethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 91021431) has the molecular formula C57H93NO13Si and a molecular weight of 1028.45 g/mol. Its IUPAC name is (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-18-triethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-18-triethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 91021431
• Molecular Formula: C57H93NO13Si
• Molecular Weight: 1028.45 g/mol
• Exact Mass: 1027.64
• IUPAC Name: (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-18-triethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: CC[Si](CC)(CC)O[C@@H]1C(C)C=C(C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CCC(O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)C(C)=CC=CC=C[C@@H](C)C[C@@H](C)C(=O)[C@@H]1OC
• InChI: InChI=1S/C57H93NO13Si/c1-14-72(15-2,16-3)71-52-41(9)31-38(6)47(60)35-49(39(7)32-43-26-28-46(59)50(33-43)67-12)69-56(64)45-24-20-21-29-58(45)55(63)54(62)57(65)42(10)25-27-44(70-57)34-48(66-11)37(5)23-19-17-18-22-36(4)30-40(8)51(61)53(52)68-13/h17-19,22-23,31,36,39-46,48-50,52-53,59,65H,14-16,20-21,24-30,32-35H2,1-13H3/t36-,39-,40-,41?,42-,43+,44+,45+,46?,48+,49+,50-,52-,53+,57-/m1/s1
• InChIKey: ZDRBHDUKAKTJRI-OARUEDSNSA-N
• XLogP: 9.21
• TPSA: 184.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.45
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-18-triethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone (CID 91021431) is (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-18-triethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone.

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

The canonical SMILES for (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-18-triethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is CC[Si](CC)(CC)O[C@@H]1C(C)C=C(C)C(=O)C[C@@H]([C@H](C)C[C@@H]2CCC(O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)C(C)=CC=CC=C[C@@H](C)C[C@@H](C)C(=O)[C@@H]1OC.

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

The InChIKey is ZDRBHDUKAKTJRI-OARUEDSNSA-N. The full InChI is InChI=1S/C57H93NO13Si/c1-14-72(15-2,16-3)71-52-41(9)31-38(6)47(60)35-49(39(7)32-43-26-28-46(59)50(33-43)67-12)69-56(64)45-24-20-21-29-58(45)55(63)54(62)57(65)42(10)25-27-44(70-57)34-48(66-11)37(5)23-19-17-18-22-36(4)30-40(8)51(61)53(52)68-13/h17-19,22-23,31,36,39-46,48-50,52-53,59,65H,14-16,20-21,24-30,32-35H2,1-13H3/t36-,39-,40-,41?,42-,43+,44+,45+,46?,48+,49+,50-,52-,53+,57-/m1/s1.

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

(1R,9S,12S,18R,19R,21R,23S,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-18-triethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 1028.45 g/mol, XLogP of 9.21, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,18R,19R,21R,23S,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-18-triethylsilyloxy-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-15,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 91021431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).