[(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate

C55H88NO16P — CID 123929712

About [(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate

[(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate (PubChem CID 123929712) has the molecular formula C55H88NO16P and a molecular weight of 1050.27 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate
• PubChem CID: 123929712
• Molecular Formula: C55H88NO16P
• Molecular Weight: 1050.27 g/mol
• Exact Mass: 1049.58
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate
• SMILES: CCOP(=O)(OCC)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)/C(C)=C\C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]3CC[C@@H](C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)C[C@H]1OC
• InChI: InChI=1S/C55H88NO16P/c1-13-68-73(64,69-14-2)72-45-26-24-41(31-48(45)66-11)30-37(6)47-33-44(57)36(5)29-39(8)50(59)51(67-12)49(58)38(7)28-34(3)20-16-15-17-21-35(4)46(65-10)32-42-25-23-40(9)55(63,71-42)52(60)53(61)56-27-19-18-22-43(56)54(62)70-47/h15-17,20-21,29,34,37-43,45-48,50-51,59,63H,13-14,18-19,22-28,30-33H2,1-12H3/b17-15?,20-16?,35-21?,36-29-/t34-,37-,38-,39?,40-,41+,42+,43?,45-,46+,47+,48-,50-,51+,55?/m1/s1
• InChIKey: XBMIRFKUXXUUFJ-RJPOYUOMSA-N
• XLogP: 8.39
• TPSA: 219.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.27
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate (CID 123929712) is [(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate is CCOP(=O)(OCC)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)/C(C)=C\C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]3CC[C@@H](C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)C[C@H]1OC.

What is the InChIKey of [(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate?

The InChIKey is XBMIRFKUXXUUFJ-RJPOYUOMSA-N. The full InChI is InChI=1S/C55H88NO16P/c1-13-68-73(64,69-14-2)72-45-26-24-41(31-48(45)66-11)30-37(6)47-33-44(57)36(5)29-39(8)50(59)51(67-12)49(58)38(7)28-34(3)20-16-15-17-21-35(4)46(65-10)32-42-25-23-40(9)55(63,71-42)52(60)53(61)56-27-19-18-22-43(56)54(62)70-47/h15-17,20-21,29,34,37-43,45-48,50-51,59,63H,13-14,18-19,22-28,30-33H2,1-12H3/b17-15?,20-16?,35-21?,36-29-/t34-,37-,38-,39?,40-,41+,42+,43?,45-,46+,47+,48-,50-,51+,55?/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate?

[(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate has a molecular weight of 1050.27 g/mol, XLogP of 8.39, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-[(12S,15E,18R,19R,21R,23S,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-15,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] diethyl phosphate is sourced from PubChem (CID 123929712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).