[[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]oxycarbonylamino]phenyl]-hydroxyphosphoryl]methylphosphonic acid

C59H88N2O19P2 — CID 11159152

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]oxycarbonylamino]phenyl]-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]oxycarbonylamino]phenyl]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 11159152) has the molecular formula C59H88N2O19P2 and a molecular weight of 1191.30 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]oxycarbonylamino]phenyl]-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]oxycarbonylamino]phenyl]-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 11159152
• Molecular Formula: C59H88N2O19P2
• Molecular Weight: 1191.30 g/mol
• Exact Mass: 1190.55
• 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]oxycarbonylamino]phenyl]-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)Nc3ccc(P(=O)(O)CP(=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/C59H88N2O19P2/c1-35-16-12-11-13-17-36(2)49(75-8)32-44-23-19-41(7)59(69,80-44)55(65)56(66)61-27-15-14-18-46(61)57(67)78-50(33-47(62)37(3)29-40(6)53(64)54(77-10)52(63)39(5)28-35)38(4)30-42-20-26-48(51(31-42)76-9)79-58(68)60-43-21-24-45(25-22-43)81(70,71)34-82(72,73)74/h11-13,16-17,21-22,24-25,29,35,37-39,41-42,44,46,48-51,53-54,64,69H,14-15,18-20,23,26-28,30-34H2,1-10H3,(H,60,68)(H,70,71)(H2,72,73,74)/b13-11+,16-12-,36-17+,40-29+/t35-,37-,38-,39-,41-,42-,44+,46+,48-,49+,50+,51-,53-,54+,59-/m1/s1
• InChIKey: DERBYWLRLKHGAG-TWHFZFRFSA-N
• XLogP: 7.47
• TPSA: 308.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1191.30
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 [[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]oxycarbonylamino]phenyl]-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]oxycarbonylamino]phenyl]-hydroxyphosphoryl]methylphosphonic acid (CID 11159152) 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]oxycarbonylamino]phenyl]-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]oxycarbonylamino]phenyl]-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]oxycarbonylamino]phenyl]-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)Nc3ccc(P(=O)(O)CP(=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,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]phenyl]-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is DERBYWLRLKHGAG-TWHFZFRFSA-N. The full InChI is InChI=1S/C59H88N2O19P2/c1-35-16-12-11-13-17-36(2)49(75-8)32-44-23-19-41(7)59(69,80-44)55(65)56(66)61-27-15-14-18-46(61)57(67)78-50(33-47(62)37(3)29-40(6)53(64)54(77-10)52(63)39(5)28-35)38(4)30-42-20-26-48(51(31-42)76-9)79-58(68)60-43-21-24-45(25-22-43)81(70,71)34-82(72,73)74/h11-13,16-17,21-22,24-25,29,35,37-39,41-42,44,46,48-51,53-54,64,69H,14-15,18-20,23,26-28,30-34H2,1-10H3,(H,60,68)(H,70,71)(H2,72,73,74)/b13-11+,16-12-,36-17+,40-29+/t35-,37-,38-,39-,41-,42-,44+,46+,48-,49+,50+,51-,53-,54+,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,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]phenyl]-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]oxycarbonylamino]phenyl]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 1191.30 g/mol, XLogP of 7.47, 11 rotatable bonds, 6 hydrogen bond donors, and 16 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]oxycarbonylamino]phenyl]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 11159152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).