[6-[[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxycarbonyl-methylamino]-1-hydroxy-1-phosphonohexyl]phosphonic acid

C59H96N2O21P2 — CID 11389237

About [6-[[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxycarbonyl-methylamino]-1-hydroxy-1-phosphonohexyl]phosphonic acid

[6-[[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxycarbonyl-methylamino]-1-hydroxy-1-phosphonohexyl]phosphonic acid (PubChem CID 11389237) has the molecular formula C59H96N2O21P2 and a molecular weight of 1231.36 g/mol. Its IUPAC name is [6-[[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxycarbonyl-methylamino]-1-hydroxy-1-phosphonohexyl]phosphonic acid.

Molecular Properties

• Compound Name: [6-[[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxycarbonyl-methylamino]-1-hydroxy-1-phosphonohexyl]phosphonic acid
• PubChem CID: 11389237
• Molecular Formula: C59H96N2O21P2
• Molecular Weight: 1231.36 g/mol
• Exact Mass: 1230.60
• IUPAC Name: [6-[[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxycarbonyl-methylamino]-1-hydroxy-1-phosphonohexyl]phosphonic acid
• 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](OC(=O)N(C)CCCCCC(O)(P(=O)(O)O)P(=O)(O)O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
• InChI: InChI=1S/C59H96N2O21P2/c1-36-20-14-12-15-21-37(2)48(77-9)34-44-25-23-42(7)59(70,82-44)54(65)55(66)61-29-19-16-22-45(61)56(67)80-49(35-46(62)38(3)31-41(6)52(64)53(79-11)51(63)40(5)30-36)39(4)32-43-24-26-47(50(33-43)78-10)81-57(68)60(8)28-18-13-17-27-58(69,83(71,72)73)84(74,75)76/h12,14-15,20-21,31,36,38-40,42-45,47-50,52-53,64,69-70H,13,16-19,22-30,32-35H2,1-11H3,(H2,71,72,73)(H2,74,75,76)/b15-12+,20-14-,37-21+,41-31+/t36-,38-,39-,40-,42-,43-,44+,45+,47-,48+,49+,50-,52-,53+,59-/m1/s1
• InChIKey: GTYKMCPROSTZJD-YHTCHHMKSA-N
• XLogP: 6.82
• TPSA: 340.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1231.36
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxycarbonyl-methylamino]-1-hydroxy-1-phosphonohexyl]phosphonic acid?

The IUPAC name of [6-[[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxycarbonyl-methylamino]-1-hydroxy-1-phosphonohexyl]phosphonic acid (CID 11389237) is [6-[[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxycarbonyl-methylamino]-1-hydroxy-1-phosphonohexyl]phosphonic acid.

What is the SMILES notation for [6-[[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxycarbonyl-methylamino]-1-hydroxy-1-phosphonohexyl]phosphonic acid?

The canonical SMILES for [6-[[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxycarbonyl-methylamino]-1-hydroxy-1-phosphonohexyl]phosphonic acid 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](OC(=O)N(C)CCCCCC(O)(P(=O)(O)O)P(=O)(O)O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.

What is the InChIKey of [6-[[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxycarbonyl-methylamino]-1-hydroxy-1-phosphonohexyl]phosphonic acid?

The InChIKey is GTYKMCPROSTZJD-YHTCHHMKSA-N. The full InChI is InChI=1S/C59H96N2O21P2/c1-36-20-14-12-15-21-37(2)48(77-9)34-44-25-23-42(7)59(70,82-44)54(65)55(66)61-29-19-16-22-45(61)56(67)80-49(35-46(62)38(3)31-41(6)52(64)53(79-11)51(63)40(5)30-36)39(4)32-43-24-26-47(50(33-43)78-10)81-57(68)60(8)28-18-13-17-27-58(69,83(71,72)73)84(74,75)76/h12,14-15,20-21,31,36,38-40,42-45,47-50,52-53,64,69-70H,13,16-19,22-30,32-35H2,1-11H3,(H2,71,72,73)(H2,74,75,76)/b15-12+,20-14-,37-21+,41-31+/t36-,38-,39-,40-,42-,43-,44+,45+,47-,48+,49+,50-,52-,53+,59-/m1/s1.

What are the key properties of [6-[[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxycarbonyl-methylamino]-1-hydroxy-1-phosphonohexyl]phosphonic acid?

[6-[[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxycarbonyl-methylamino]-1-hydroxy-1-phosphonohexyl]phosphonic acid has a molecular weight of 1231.36 g/mol, XLogP of 6.82, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxycarbonyl-methylamino]-1-hydroxy-1-phosphonohexyl]phosphonic acid is sourced from PubChem (CID 11389237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).