[4-[(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]oxycarbonyloxybutyl-hydroxyphosphoryl]methylphosphonic acid

C57H91NO20P2 — CID 11480282

About [4-[(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]oxycarbonyloxybutyl-hydroxyphosphoryl]methylphosphonic acid

[4-[(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]oxycarbonyloxybutyl-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 11480282) has the molecular formula C57H91NO20P2 and a molecular weight of 1172.29 g/mol. Its IUPAC name is [4-[(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]oxycarbonyloxybutyl-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[(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]oxycarbonyloxybutyl-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 11480282
• Molecular Formula: C57H91NO20P2
• Molecular Weight: 1172.29 g/mol
• Exact Mass: 1171.56
• IUPAC Name: [4-[(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]oxycarbonyloxybutyl-hydroxyphosphoryl]methylphosphonic 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)OCCCCP(=O)(O)CP(=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/C57H91NO20P2/c1-35-18-12-11-13-19-36(2)47(72-8)32-43-23-21-41(7)57(66,78-43)53(62)54(63)58-25-15-14-20-44(58)55(64)76-48(33-45(59)37(3)29-40(6)51(61)52(74-10)50(60)39(5)28-35)38(4)30-42-22-24-46(49(31-42)73-9)77-56(65)75-26-16-17-27-79(67,68)34-80(69,70)71/h11-13,18-19,29,35,37-39,41-44,46-49,51-52,61,66H,14-17,20-28,30-34H2,1-10H3,(H,67,68)(H2,69,70,71)/b13-11+,18-12-,36-19+,40-29+/t35-,37-,38-,39-,41-,42-,43+,44+,46-,47+,48+,49-,51-,52+,57-/m1/s1
• InChIKey: QTJCZLXYCYDKGQ-MHNSCHJASA-N
• XLogP: 7.53
• TPSA: 305.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.29
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	5
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 [4-[(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]oxycarbonyloxybutyl-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [4-[(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]oxycarbonyloxybutyl-hydroxyphosphoryl]methylphosphonic acid (CID 11480282) is [4-[(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]oxycarbonyloxybutyl-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [4-[(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]oxycarbonyloxybutyl-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [4-[(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]oxycarbonyloxybutyl-hydroxyphosphoryl]methylphosphonic 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)OCCCCP(=O)(O)CP(=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 [4-[(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]oxycarbonyloxybutyl-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is QTJCZLXYCYDKGQ-MHNSCHJASA-N. The full InChI is InChI=1S/C57H91NO20P2/c1-35-18-12-11-13-19-36(2)47(72-8)32-43-23-21-41(7)57(66,78-43)53(62)54(63)58-25-15-14-20-44(58)55(64)76-48(33-45(59)37(3)29-40(6)51(61)52(74-10)50(60)39(5)28-35)38(4)30-42-22-24-46(49(31-42)73-9)77-56(65)75-26-16-17-27-79(67,68)34-80(69,70)71/h11-13,18-19,29,35,37-39,41-44,46-49,51-52,61,66H,14-17,20-28,30-34H2,1-10H3,(H,67,68)(H2,69,70,71)/b13-11+,18-12-,36-19+,40-29+/t35-,37-,38-,39-,41-,42-,43+,44+,46-,47+,48+,49-,51-,52+,57-/m1/s1.

What are the key properties of [4-[(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]oxycarbonyloxybutyl-hydroxyphosphoryl]methylphosphonic acid?

[4-[(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]oxycarbonyloxybutyl-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 1172.29 g/mol, XLogP of 7.53, 14 rotatable bonds, 5 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,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]oxycarbonyloxybutyl-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 11480282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).