(1R,9S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-hydroperoxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-19,30-dimethoxy-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

C54H87NO14Si — CID 91058279

About (1R,9S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-hydroperoxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-19,30-dimethoxy-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,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-hydroperoxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-19,30-dimethoxy-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 91058279) has the molecular formula C54H87NO14Si and a molecular weight of 1002.37 g/mol. Its IUPAC name is (1R,9S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-hydroperoxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-19,30-dimethoxy-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,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-hydroperoxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-19,30-dimethoxy-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: 91058279
• Molecular Formula: C54H87NO14Si
• Molecular Weight: 1002.37 g/mol
• Exact Mass: 1001.59
• IUPAC Name: (1R,9S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-hydroperoxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-19,30-dimethoxy-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)OC([C@H](C)C[C@@H]2CC[C@@H](OO)[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=CC=C1C
• InChI: InChI=1S/C54H87NO14Si/c1-33-19-15-14-16-20-34(2)45(63-8)31-41-24-22-39(7)54(61,67-41)51(58)52(59)55-26-18-17-21-42(55)53(60)66-46(36(4)29-40-23-25-44(68-62)47(30-40)64-9)32-43(56)35(3)28-38(6)49(69-70(11,12)13)50(65-10)48(57)37(5)27-33/h14-16,19-20,28,33,35-37,39-42,44-47,49-50,61-62H,17-18,21-27,29-32H2,1-13H3/b16-14?,19-15-,34-20?,38-28-/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46?,47-,49-,50+,54-/m1/s1
• InChIKey: IROXHDAHFSJSEB-IADNOISYSA-N
• XLogP: 8.54
• TPSA: 193.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.37
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-hydroperoxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-19,30-dimethoxy-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,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-hydroperoxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-19,30-dimethoxy-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 91058279) is (1R,9S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-hydroperoxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-19,30-dimethoxy-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,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-hydroperoxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-19,30-dimethoxy-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,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-hydroperoxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-19,30-dimethoxy-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)OC([C@H](C)C[C@@H]2CC[C@@H](OO)[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=CC=C1C.

What is the InChIKey of (1R,9S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-hydroperoxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-19,30-dimethoxy-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 IROXHDAHFSJSEB-IADNOISYSA-N. The full InChI is InChI=1S/C54H87NO14Si/c1-33-19-15-14-16-20-34(2)45(63-8)31-41-24-22-39(7)54(61,67-41)51(58)52(59)55-26-18-17-21-42(55)53(60)66-46(36(4)29-40-23-25-44(68-62)47(30-40)64-9)32-43(56)35(3)28-38(6)49(69-70(11,12)13)50(65-10)48(57)37(5)27-33/h14-16,19-20,28,33,35-37,39-42,44-47,49-50,61-62H,17-18,21-27,29-32H2,1-13H3/b16-14?,19-15-,34-20?,38-28-/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46?,47-,49-,50+,54-/m1/s1.

What are the key properties of (1R,9S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-hydroperoxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-19,30-dimethoxy-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,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-hydroperoxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-19,30-dimethoxy-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 1002.37 g/mol, XLogP of 8.54, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-hydroperoxy-3-methoxycyclohexyl]propan-2-yl]-1-hydroxy-19,30-dimethoxy-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 91058279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).