(16E,23S,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-[2-(oxolan-3-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone

C59H93NO14 — CID 167619456

About (16E,23S,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-[2-(oxolan-3-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone

(16E,23S,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-[2-(oxolan-3-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (PubChem CID 167619456) has the molecular formula C59H93NO14 and a molecular weight of 1040.39 g/mol. Its IUPAC name is (16E,23S,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-[2-(oxolan-3-yl)ethoxy]-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,23S,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-[2-(oxolan-3-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
• PubChem CID: 167619456
• Molecular Formula: C59H93NO14
• Molecular Weight: 1040.39 g/mol
• Exact Mass: 1039.66
• IUPAC Name: (16E,23S,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-[2-(oxolan-3-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
• SMILES: C=C1C(C)C[C@H](C)/C=C\C=C\C=C(/C)C(OCCC2CCOC2)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
• InChI: InChI=1S/C59H93NO14/c1-37-16-12-11-13-17-38(2)51(71-28-24-45-23-27-70-36-45)34-47-21-19-43(7)59(67,74-47)56(64)57(65)60-25-15-14-18-48(60)58(66)73-52(41(5)32-46-20-22-50(72-29-26-61)53(33-46)68-9)35-49(62)40(4)31-42(6)54(63)55(69-10)44(8)39(3)30-37/h11-13,16-17,31,37,39-41,43,45-48,50-55,61,63,67H,8,14-15,18-30,32-36H2,1-7,9-10H3/b13-11+,16-12-,38-17+,42-31+/t37-,39?,40?,41?,43?,45?,46?,47?,48?,50?,51?,52?,53?,54?,55?,59?/m1/s1
• InChIKey: CWSFJEZGHHNXDU-MRLXEZNJSA-N
• XLogP: 7.98
• TPSA: 196.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.39
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16E,23S,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-[2-(oxolan-3-yl)ethoxy]-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,23S,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-[2-(oxolan-3-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (CID 167619456) is (16E,23S,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-[2-(oxolan-3-yl)ethoxy]-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,23S,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-[2-(oxolan-3-yl)ethoxy]-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,23S,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-[2-(oxolan-3-yl)ethoxy]-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)C[C@H](C)/C=C\C=C\C=C(/C)C(OCCC2CCOC2)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,23S,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-[2-(oxolan-3-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

The InChIKey is CWSFJEZGHHNXDU-MRLXEZNJSA-N. The full InChI is InChI=1S/C59H93NO14/c1-37-16-12-11-13-17-38(2)51(71-28-24-45-23-27-70-36-45)34-47-21-19-43(7)59(67,74-47)56(64)57(65)60-25-15-14-18-48(60)58(66)73-52(41(5)32-46-20-22-50(72-29-26-61)53(33-46)68-9)35-49(62)40(4)31-42(6)54(63)55(69-10)44(8)39(3)30-37/h11-13,16-17,31,37,39-41,43,45-48,50-55,61,63,67H,8,14-15,18-30,32-36H2,1-7,9-10H3/b13-11+,16-12-,38-17+,42-31+/t37-,39?,40?,41?,43?,45?,46?,47?,48?,50?,51?,52?,53?,54?,55?,59?/m1/s1.

What are the key properties of (16E,23S,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-[2-(oxolan-3-yl)ethoxy]-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

(16E,23S,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-[2-(oxolan-3-yl)ethoxy]-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 1040.39 g/mol, XLogP of 7.98, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (16E,23S,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-[2-(oxolan-3-yl)ethoxy]-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 167619456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).