(16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone

C57H89NO14 — CID 167538501

IUPAC(16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
SMILESC=C1C(C)CC(C)/C=C\C=C\C=C(/C)C(OCC2CCO2)CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OCCO)C(OC)C2)CC(=O)C(C)/C=C(\C)C(O)C1OC
InChIInChI=1S/C57H89NO14/c1-35-16-12-11-13-17-36(2)49(70-34-45-23-26-68-45)32-44-21-19-41(7)57(65,72-44)54(62)55(63)58-24-15-14-18-46(58)56(64)71-50(39(5)30-43-20-22-48(69-27-25-59)51(31-43)66-9)33-47(60)38(4)29-40(6)52(61)53(67-10)42(8)37(3)28-35/h11-13,16-17,29,35,37-39,41,43-46,48-53,59,61,65H,8,14-15,18-28,30-34H2,1-7,9-10H3/b13-11+,16-12-,36-17+,40-29+
InChIKeyRUPLFLZVCJXRPE-GONNMRSMSA-N
MW1012.33 g/mol
LogP7.34
Rot. Bonds11

About (16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone

(16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (PubChem CID 167538501) has the molecular formula C57H89NO14 and a molecular weight of 1012.33 g/mol. Its IUPAC name is (16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone.

Molecular Properties

Compound Name(16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
PubChem CID167538501
Molecular FormulaC57H89NO14
Molecular Weight1012.33 g/mol
Exact Mass1011.63
IUPAC Name(16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
SMILESC=C1C(C)CC(C)/C=C\C=C\C=C(/C)C(OCC2CCO2)CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OCCO)C(OC)C2)CC(=O)C(C)/C=C(\C)C(O)C1OC
InChIInChI=1S/C57H89NO14/c1-35-16-12-11-13-17-36(2)49(70-34-45-23-26-68-45)32-44-21-19-41(7)57(65,72-44)54(62)55(63)58-24-15-14-18-46(58)56(64)71-50(39(5)30-43-20-22-48(69-27-25-59)51(31-43)66-9)33-47(60)38(4)29-40(6)52(61)53(67-10)42(8)37(3)28-35/h11-13,16-17,29,35,37-39,41,43-46,48-53,59,61,65H,8,14-15,18-28,30-34H2,1-7,9-10H3/b13-11+,16-12-,36-17+,40-29+
InChIKeyRUPLFLZVCJXRPE-GONNMRSMSA-N
XLogP7.34
TPSA196.82 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.33
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?
The IUPAC name of (16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (CID 167538501) is (16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone.
What is the SMILES notation for (16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?
The canonical SMILES for (16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone is C=C1C(C)CC(C)/C=C\C=C\C=C(/C)C(OCC2CCO2)CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OCCO)C(OC)C2)CC(=O)C(C)/C=C(\C)C(O)C1OC.
What is the InChIKey of (16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?
The InChIKey is RUPLFLZVCJXRPE-GONNMRSMSA-N. The full InChI is InChI=1S/C57H89NO14/c1-35-16-12-11-13-17-36(2)49(70-34-45-23-26-68-45)32-44-21-19-41(7)57(65,72-44)54(62)55(63)58-24-15-14-18-46(58)56(64)71-50(39(5)30-43-20-22-48(69-27-25-59)51(31-43)66-9)33-47(60)38(4)29-40(6)52(61)53(67-10)42(8)37(3)28-35/h11-13,16-17,29,35,37-39,41,43-46,48-53,59,61,65H,8,14-15,18-28,30-34H2,1-7,9-10H3/b13-11+,16-12-,36-17+,40-29+.
What are the key properties of (16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?
(16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone has a molecular weight of 1012.33 g/mol, XLogP of 7.34, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (16E,24E,26E,28E)-1,18-dihydroxy-12-[1-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(oxetan-2-ylmethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone is sourced from PubChem (CID 167538501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).