[2-methoxy-4-[2-[(16E,24E)-1,18,22-trihydroxy-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]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

About [2-methoxy-4-[2-[(16E,24E)-1,18,22-trihydroxy-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]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

[2-methoxy-4-[2-[(16E,24E)-1,18,22-trihydroxy-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]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 173493883) has the molecular formula C56H87NO17 and a molecular weight of 1046.30 g/mol. Its IUPAC name is [2-methoxy-4-[2-[(16E,24E)-1,18,22-trihydroxy-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]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

Compound Name	[2-methoxy-4-[2-[(16E,24E)-1,18,22-trihydroxy-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]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
PubChem CID	173493883
Molecular Formula	C56H87NO17
Molecular Weight	1046.30 g/mol
Exact Mass	1045.60
IUPAC Name	[2-methoxy-4-[2-[(16E,24E)-1,18,22-trihydroxy-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]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILES	COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C(C)(CO)CO)C(OC)C2)CC(=O)C(C)/C=C(/C)C(O)C(CO)C(=O)C(C)C(O)C(C)/C=C/C=CC=C1C
InChI	InChI=1S/C56H87NO17/c1-32-16-12-11-13-17-33(2)48(62)38(7)50(64)41(29-58)49(63)36(5)24-34(3)43(61)28-46(35(4)25-39-20-22-44(47(26-39)71-10)73-54(68)55(8,30-59)31-60)72-53(67)42-18-14-15-23-57(42)52(66)51(65)56(69)37(6)19-21-40(74-56)27-45(32)70-9/h11-13,16-17,24,33-35,37-42,44-49,58-60,62-63,69H,14-15,18-23,25-31H2,1-10H3/b12-11?,17-13+,32-16?,36-24-
InChIKey	CHLHYMBNDKFDKG-QOTJYHJMSA-N
XLogP	4.29
TPSA	273.19 Å²
H-Bond Donors	6
H-Bond Acceptors	17
Rotatable Bonds	10
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.30
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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 [2-methoxy-4-[2-[(16E,24E)-1,18,22-trihydroxy-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]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The IUPAC name of [2-methoxy-4-[2-[(16E,24E)-1,18,22-trihydroxy-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]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 173493883) is [2-methoxy-4-[2-[(16E,24E)-1,18,22-trihydroxy-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]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

What is the SMILES notation for [2-methoxy-4-[2-[(16E,24E)-1,18,22-trihydroxy-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]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The canonical SMILES for [2-methoxy-4-[2-[(16E,24E)-1,18,22-trihydroxy-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]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C(C)(CO)CO)C(OC)C2)CC(=O)C(C)/C=C(/C)C(O)C(CO)C(=O)C(C)C(O)C(C)/C=C/C=CC=C1C.

What is the InChIKey of [2-methoxy-4-[2-[(16E,24E)-1,18,22-trihydroxy-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]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The InChIKey is CHLHYMBNDKFDKG-QOTJYHJMSA-N. The full InChI is InChI=1S/C56H87NO17/c1-32-16-12-11-13-17-33(2)48(62)38(7)50(64)41(29-58)49(63)36(5)24-34(3)43(61)28-46(35(4)25-39-20-22-44(47(26-39)71-10)73-54(68)55(8,30-59)31-60)72-53(67)42-18-14-15-23-57(42)52(66)51(65)56(69)37(6)19-21-40(74-56)27-45(32)70-9/h11-13,16-17,24,33-35,37-42,44-49,58-60,62-63,69H,14-15,18-23,25-31H2,1-10H3/b12-11?,17-13+,32-16?,36-24-.

What are the key properties of [2-methoxy-4-[2-[(16E,24E)-1,18,22-trihydroxy-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]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

Where does this data come from?

All data for [2-methoxy-4-[2-[(16E,24E)-1,18,22-trihydroxy-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]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 173493883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).