[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-(methanesulfonamido)-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy-methylphosphinic acid

C52H85N2O15PS — CID 177116311

About [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-(methanesulfonamido)-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy-methylphosphinic acid

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-(methanesulfonamido)-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy-methylphosphinic acid (PubChem CID 177116311) has the molecular formula C52H85N2O15PS and a molecular weight of 1041.29 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-(methanesulfonamido)-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-(methanesulfonamido)-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy-methylphosphinic acid
• PubChem CID: 177116311
• Molecular Formula: C52H85N2O15PS
• Molecular Weight: 1041.29 g/mol
• Exact Mass: 1040.54
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-(methanesulfonamido)-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy-methylphosphinic acid
• SMILES: CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC[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(/C)[C@@H](NS(C)(=O)=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OP(C)(=O)O
• InChI: InChI=1S/C52H85N2O15PS/c1-32-17-13-12-14-18-34(3)41(53-71(11,63)64)31-40-23-21-38(7)52(60,68-40)49(57)50(58)54-26-16-15-19-42(54)51(59)67-43(35(4)29-39-22-25-44(45(30-39)65-8)69-70(10,61)62)24-20-33(2)28-37(6)47(56)48(66-9)46(55)36(5)27-32/h12-14,17-18,28,32-33,35-36,38-45,47-48,53,56,60H,15-16,19-27,29-31H2,1-11H3,(H,61,62)/b14-12+,17-13-,34-18+,37-28+/t32-,33+,35-,36-,38-,39+,40+,41+,42+,43+,44-,45-,47-,48+,52-/m1/s1
• InChIKey: JUWYODRIWYQBOD-POMHVUJSSA-N
• XLogP: 6.74
• TPSA: 241.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.29
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-(methanesulfonamido)-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy-methylphosphinic acid?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-(methanesulfonamido)-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy-methylphosphinic acid (CID 177116311) is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-(methanesulfonamido)-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy-methylphosphinic acid.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-(methanesulfonamido)-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy-methylphosphinic acid?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-(methanesulfonamido)-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy-methylphosphinic acid is CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC[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(/C)[C@@H](NS(C)(=O)=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OP(C)(=O)O.

What is the InChIKey of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-(methanesulfonamido)-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy-methylphosphinic acid?

The InChIKey is JUWYODRIWYQBOD-POMHVUJSSA-N. The full InChI is InChI=1S/C52H85N2O15PS/c1-32-17-13-12-14-18-34(3)41(53-71(11,63)64)31-40-23-21-38(7)52(60,68-40)49(57)50(58)54-26-16-15-19-42(54)51(59)67-43(35(4)29-39-22-25-44(45(30-39)65-8)69-70(10,61)62)24-20-33(2)28-37(6)47(56)48(66-9)46(55)36(5)27-32/h12-14,17-18,28,32-33,35-36,38-45,47-48,53,56,60H,15-16,19-27,29-31H2,1-11H3,(H,61,62)/b14-12+,17-13-,34-18+,37-28+/t32-,33+,35-,36-,38-,39+,40+,41+,42+,43+,44-,45-,47-,48+,52-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-(methanesulfonamido)-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy-methylphosphinic acid?

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-(methanesulfonamido)-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy-methylphosphinic acid has a molecular weight of 1041.29 g/mol, XLogP of 6.74, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-(methanesulfonamido)-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy-methylphosphinic acid is sourced from PubChem (CID 177116311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).