[[4-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,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]oxycarbonyloxyphenyl]-phosphonomethyl]phosphonic acid

C59H87NO21P2 — CID 23231763

About [[4-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,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]oxycarbonyloxyphenyl]-phosphonomethyl]phosphonic acid

[[4-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,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]oxycarbonyloxyphenyl]-phosphonomethyl]phosphonic acid (PubChem CID 23231763) has the molecular formula C59H87NO21P2 and a molecular weight of 1208.28 g/mol. Its IUPAC name is [[4-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,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]oxycarbonyloxyphenyl]-phosphonomethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,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]oxycarbonyloxyphenyl]-phosphonomethyl]phosphonic acid
• PubChem CID: 23231763
• Molecular Formula: C59H87NO21P2
• Molecular Weight: 1208.28 g/mol
• Exact Mass: 1207.52
• IUPAC Name: [[4-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,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]oxycarbonyloxyphenyl]-phosphonomethyl]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)Oc3ccc(C(P(=O)(O)O)P(=O)(O)O)cc3)[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/C59H87NO21P2/c1-34-16-12-11-13-17-35(2)48(75-8)32-44-23-19-40(7)59(68,81-44)54(64)55(65)60-27-15-14-18-45(60)56(66)79-49(33-46(61)36(3)29-39(6)52(63)53(77-10)51(62)38(5)28-34)37(4)30-41-20-26-47(50(31-41)76-9)80-58(67)78-43-24-21-42(22-25-43)57(82(69,70)71)83(72,73)74/h11-13,16-17,21-22,24-25,29,34,36-38,40-41,44-45,47-50,52-53,57,63,68H,14-15,18-20,23,26-28,30-33H2,1-10H3,(H2,69,70,71)(H2,72,73,74)/b13-11-,16-12+,35-17+,39-29-/t34-,36-,37-,38-,40-,41-,44+,45+,47-,48+,49+,50-,52-,53+,59-/m1/s1
• InChIKey: BTPFVJRLODRIHM-ODRXBCTFSA-N
• XLogP: 7.76
• TPSA: 325.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1208.28
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,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]oxycarbonyloxyphenyl]-phosphonomethyl]phosphonic acid?

The IUPAC name of [[4-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,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]oxycarbonyloxyphenyl]-phosphonomethyl]phosphonic acid (CID 23231763) is [[4-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,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]oxycarbonyloxyphenyl]-phosphonomethyl]phosphonic acid.

What is the SMILES notation for [[4-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,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]oxycarbonyloxyphenyl]-phosphonomethyl]phosphonic acid?

The canonical SMILES for [[4-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,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]oxycarbonyloxyphenyl]-phosphonomethyl]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)Oc3ccc(C(P(=O)(O)O)P(=O)(O)O)cc3)[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 [[4-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,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]oxycarbonyloxyphenyl]-phosphonomethyl]phosphonic acid?

The InChIKey is BTPFVJRLODRIHM-ODRXBCTFSA-N. The full InChI is InChI=1S/C59H87NO21P2/c1-34-16-12-11-13-17-35(2)48(75-8)32-44-23-19-40(7)59(68,81-44)54(64)55(65)60-27-15-14-18-45(60)56(66)79-49(33-46(61)36(3)29-39(6)52(63)53(77-10)51(62)38(5)28-34)37(4)30-41-20-26-47(50(31-41)76-9)80-58(67)78-43-24-21-42(22-25-43)57(82(69,70)71)83(72,73)74/h11-13,16-17,21-22,24-25,29,34,36-38,40-41,44-45,47-50,52-53,57,63,68H,14-15,18-20,23,26-28,30-33H2,1-10H3,(H2,69,70,71)(H2,72,73,74)/b13-11-,16-12+,35-17+,39-29-/t34-,36-,37-,38-,40-,41-,44+,45+,47-,48+,49+,50-,52-,53+,59-/m1/s1.

What are the key properties of [[4-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,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]oxycarbonyloxyphenyl]-phosphonomethyl]phosphonic acid?

[[4-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,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]oxycarbonyloxyphenyl]-phosphonomethyl]phosphonic acid has a molecular weight of 1208.28 g/mol, XLogP of 7.76, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,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]oxycarbonyloxyphenyl]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 23231763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).