[4-[[(1R,2R,4S)-4-[(2R)-2-[(12S,15R,16E,18R,19R,21R,23S,24E,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]oxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

C56H90N2O21P2 — CID 159983924

About [4-[[(1R,2R,4S)-4-[(2R)-2-[(12S,15R,16E,18R,19R,21R,23S,24E,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]oxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

[4-[[(1R,2R,4S)-4-[(2R)-2-[(12S,15R,16E,18R,19R,21R,23S,24E,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]oxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (PubChem CID 159983924) has the molecular formula C56H90N2O21P2 and a molecular weight of 1189.28 g/mol. Its IUPAC name is [4-[[(1R,2R,4S)-4-[(2R)-2-[(12S,15R,16E,18R,19R,21R,23S,24E,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]oxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[[(1R,2R,4S)-4-[(2R)-2-[(12S,15R,16E,18R,19R,21R,23S,24E,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]oxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• PubChem CID: 159983924
• Molecular Formula: C56H90N2O21P2
• Molecular Weight: 1189.28 g/mol
• Exact Mass: 1188.55
• IUPAC Name: [4-[[(1R,2R,4S)-4-[(2R)-2-[(12S,15R,16E,18R,19R,21R,23S,24E,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]oxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCCC(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=CC=C1C
• InChI: InChI=1S/C56H90N2O21P2/c1-33-17-12-11-13-18-34(2)45(74-8)31-41-22-20-39(7)56(67,79-41)51(62)52(63)58-26-15-14-19-42(58)53(64)77-46(32-43(59)35(3)28-38(6)49(61)50(76-10)48(60)37(5)27-33)36(4)29-40-21-23-44(47(30-40)75-9)78-54(65)57-25-16-24-55(66,80(68,69)70)81(71,72)73/h11-13,17-18,28,33,35-37,39-42,44-47,49-50,61,66-67H,14-16,19-27,29-32H2,1-10H3,(H,57,65)(H2,68,69,70)(H2,71,72,73)/b13-11?,17-12+,34-18?,38-28-/t33-,35-,36-,37-,39-,40+,41+,42?,44-,45+,46+,47-,49-,50+,56?/m1/s1
• InChIKey: OGCAGMHHKNITFE-VHXIBMOQSA-N
• XLogP: 5.70
• TPSA: 348.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1189.28
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	8
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,4S)-4-[(2R)-2-[(12S,15R,16E,18R,19R,21R,23S,24E,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]oxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The IUPAC name of [4-[[(1R,2R,4S)-4-[(2R)-2-[(12S,15R,16E,18R,19R,21R,23S,24E,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]oxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (CID 159983924) is [4-[[(1R,2R,4S)-4-[(2R)-2-[(12S,15R,16E,18R,19R,21R,23S,24E,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]oxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

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

The canonical SMILES for [4-[[(1R,2R,4S)-4-[(2R)-2-[(12S,15R,16E,18R,19R,21R,23S,24E,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]oxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is CO[C@H]1C[C@@H]2CC[C@@H](C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCCC(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=CC=C1C.

What is the InChIKey of [4-[[(1R,2R,4S)-4-[(2R)-2-[(12S,15R,16E,18R,19R,21R,23S,24E,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]oxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The InChIKey is OGCAGMHHKNITFE-VHXIBMOQSA-N. The full InChI is InChI=1S/C56H90N2O21P2/c1-33-17-12-11-13-18-34(2)45(74-8)31-41-22-20-39(7)56(67,79-41)51(62)52(63)58-26-15-14-19-42(58)53(64)77-46(32-43(59)35(3)28-38(6)49(61)50(76-10)48(60)37(5)27-33)36(4)29-40-21-23-44(47(30-40)75-9)78-54(65)57-25-16-24-55(66,80(68,69)70)81(71,72)73/h11-13,17-18,28,33,35-37,39-42,44-47,49-50,61,66-67H,14-16,19-27,29-32H2,1-10H3,(H,57,65)(H2,68,69,70)(H2,71,72,73)/b13-11?,17-12+,34-18?,38-28-/t33-,35-,36-,37-,39-,40+,41+,42?,44-,45+,46+,47-,49-,50+,56?/m1/s1.

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

[4-[[(1R,2R,4S)-4-[(2R)-2-[(12S,15R,16E,18R,19R,21R,23S,24E,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]oxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid has a molecular weight of 1189.28 g/mol, XLogP of 5.70, 13 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R,2R,4S)-4-[(2R)-2-[(12S,15R,16E,18R,19R,21R,23S,24E,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]oxycarbonylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 159983924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).