1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C55H87NO14 — CID 155013031

About 1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 155013031) has the molecular formula C55H87NO14 and a molecular weight of 986.29 g/mol. Its IUPAC name is 1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: 1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 155013031
• Molecular Formula: C55H87NO14
• Molecular Weight: 986.29 g/mol
• Exact Mass: 985.61
• IUPAC Name: 1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: COCCCO[C@@H]1CC[C@@H](CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(OC)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)C[C@H]1OC
• InChI: InChI=1S/C55H87NO14/c1-34-18-13-12-14-19-35(2)46(65-9)32-42-23-21-40(7)55(63,70-42)52(60)53(61)56-25-16-15-20-43(56)54(62)69-47(37(4)30-41-22-24-45(48(31-41)66-10)68-27-17-26-64-8)33-44(57)36(3)29-39(6)50(59)51(67-11)49(58)38(5)28-34/h12-14,18-19,29,34,36-38,40-43,45-48,50-51,59,63H,15-17,20-28,30-33H2,1-11H3/t34?,36?,37?,38?,40?,41-,42?,43?,45+,46?,47?,48+,50?,51?,55?/m0/s1
• InChIKey: ZOFLMYJDGIRAGU-DFQLTBTISA-N
• XLogP: 7.24
• TPSA: 193.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.29
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of 1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 155013031) is 1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for 1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for 1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is COCCCO[C@@H]1CC[C@@H](CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(OC)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)C[C@H]1OC.

What is the InChIKey of 1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is ZOFLMYJDGIRAGU-DFQLTBTISA-N. The full InChI is InChI=1S/C55H87NO14/c1-34-18-13-12-14-19-35(2)46(65-9)32-42-23-21-40(7)55(63,70-42)52(60)53(61)56-25-16-15-20-43(56)54(62)69-47(37(4)30-41-22-24-45(48(31-41)66-10)68-27-17-26-64-8)33-44(57)36(3)29-39(6)50(59)51(67-11)49(58)38(5)28-34/h12-14,18-19,29,34,36-38,40-43,45-48,50-51,59,63H,15-17,20-28,30-33H2,1-11H3/t34?,36?,37?,38?,40?,41-,42?,43?,45+,46?,47?,48+,50?,51?,55?/m0/s1.

What are the key properties of 1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 986.29 g/mol, XLogP of 7.24, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,18-dihydroxy-19,30-dimethoxy-12-[1-[(1S,3R,4R)-3-methoxy-4-(3-methoxypropoxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 155013031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).