[4-[2-[(16E,24E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

About [4-[2-[(16E,24E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

[4-[2-[(16E,24E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (PubChem CID 158550262) has the molecular formula C59H91NO16 and a molecular weight of 1070.37 g/mol. Its IUPAC name is [4-[2-[(16E,24E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name	[4-[2-[(16E,24E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
PubChem CID	158550262
Molecular Formula	C59H91NO16
Molecular Weight	1070.37 g/mol
Exact Mass	1069.63
IUPAC Name	[4-[2-[(16E,24E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
SMILES	COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C3(C)COC(C)(C)OC3)C(OC)C2)CC(=O)C(C)/C=C(/C)C(O)C(CO)C(=O)C(C)CC(C)/C=C/C=CC=C1C
InChI	InChI=1S/C59H91NO16/c1-35-18-14-13-15-19-36(2)48(70-11)30-43-23-21-41(7)59(69,76-43)53(65)54(66)60-25-17-16-20-45(60)55(67)74-49(31-46(62)37(3)27-40(6)52(64)44(32-61)51(63)39(5)26-35)38(4)28-42-22-24-47(50(29-42)71-12)75-56(68)58(10)33-72-57(8,9)73-34-58/h13-15,18-19,27,35,37-39,41-45,47-50,52,61,64,69H,16-17,20-26,28-34H2,1-12H3/b15-13?,18-14+,36-19?,40-27-
InChIKey	SCWQCUZREZCJQJ-SBNUBUBZSA-N
XLogP	7.11
TPSA	230.96 Å²
H-Bond Donors	3
H-Bond Acceptors	16
Rotatable Bonds	8
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.37
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(16E,24E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The IUPAC name of [4-[2-[(16E,24E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (CID 158550262) is [4-[2-[(16E,24E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

What is the SMILES notation for [4-[2-[(16E,24E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The canonical SMILES for [4-[2-[(16E,24E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C3(C)COC(C)(C)OC3)C(OC)C2)CC(=O)C(C)/C=C(/C)C(O)C(CO)C(=O)C(C)CC(C)/C=C/C=CC=C1C.

What is the InChIKey of [4-[2-[(16E,24E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The InChIKey is SCWQCUZREZCJQJ-SBNUBUBZSA-N. The full InChI is InChI=1S/C59H91NO16/c1-35-18-14-13-15-19-36(2)48(70-11)30-43-23-21-41(7)59(69,76-43)53(65)54(66)60-25-17-16-20-45(60)55(67)74-49(31-46(62)37(3)27-40(6)52(64)44(32-61)51(63)39(5)26-35)38(4)28-42-22-24-47(50(29-42)71-12)75-56(68)58(10)33-72-57(8,9)73-34-58/h13-15,18-19,27,35,37-39,41-45,47-50,52,61,64,69H,16-17,20-26,28-34H2,1-12H3/b15-13?,18-14+,36-19?,40-27-.

What are the key properties of [4-[2-[(16E,24E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

Where does this data come from?

All data for [4-[2-[(16E,24E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 158550262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).