[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,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]oxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

C55H88N2O21P2 — CID 58756590

About [3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,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]oxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,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]oxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 58756590) has the molecular formula C55H88N2O21P2 and a molecular weight of 1175.25 g/mol. Its IUPAC name is [3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,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]oxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,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]oxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
• PubChem CID: 58756590
• Molecular Formula: C55H88N2O21P2
• Molecular Weight: 1175.25 g/mol
• Exact Mass: 1174.54
• IUPAC Name: [3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,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]oxycarbonylamino]-1-hydroxy-1-phosphonopropyl]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)NCCC(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/C55H88N2O21P2/c1-32-16-12-11-13-17-33(2)44(73-8)30-40-21-19-38(7)55(66,78-40)50(61)51(62)57-25-15-14-18-41(57)52(63)76-45(31-42(58)34(3)27-37(6)48(60)49(75-10)47(59)36(5)26-32)35(4)28-39-20-22-43(46(29-39)74-9)77-53(64)56-24-23-54(65,79(67,68)69)80(70,71)72/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,60,65-66H,14-15,18-26,28-31H2,1-10H3,(H,56,64)(H2,67,68,69)(H2,70,71,72)/b13-11+,16-12-,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41?,43-,44+,45+,46-,48-,49+,55-/m1/s1
• InChIKey: IORKGNHURVGAEB-OGNRMHSISA-N
• XLogP: 5.31
• TPSA: 348.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1175.25
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	8
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,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]oxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?

The IUPAC name of [3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,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]oxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 58756590) is [3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,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]oxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

What is the SMILES notation for [3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,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]oxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?

The canonical SMILES for [3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,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]oxycarbonylamino]-1-hydroxy-1-phosphonopropyl]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)NCCC(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 [3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,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]oxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?

The InChIKey is IORKGNHURVGAEB-OGNRMHSISA-N. The full InChI is InChI=1S/C55H88N2O21P2/c1-32-16-12-11-13-17-33(2)44(73-8)30-40-21-19-38(7)55(66,78-40)50(61)51(62)57-25-15-14-18-41(57)52(63)76-45(31-42(58)34(3)27-37(6)48(60)49(75-10)47(59)36(5)26-32)35(4)28-39-20-22-43(46(29-39)74-9)77-53(64)56-24-23-54(65,79(67,68)69)80(70,71)72/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,60,65-66H,14-15,18-26,28-31H2,1-10H3,(H,56,64)(H2,67,68,69)(H2,70,71,72)/b13-11+,16-12-,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41?,43-,44+,45+,46-,48-,49+,55-/m1/s1.

What are the key properties of [3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,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]oxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?

[3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,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]oxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 1175.25 g/mol, XLogP of 5.31, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(1R,2R,4S)-4-[(2R)-2-[(1R,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]oxycarbonylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 58756590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).