(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-(2-methoxyethoxy)-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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

C61H99N3O14 — CID 155761746

About (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-(2-methoxyethoxy)-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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

(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-(2-methoxyethoxy)-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 155761746) has the molecular formula C61H99N3O14 and a molecular weight of 1098.47 g/mol. Its IUPAC name is (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-(2-methoxyethoxy)-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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: (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-(2-methoxyethoxy)-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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: 155761746
• Molecular Formula: C61H99N3O14
• Molecular Weight: 1098.47 g/mol
• Exact Mass: 1097.71
• IUPAC Name: (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-(2-methoxyethoxy)-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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: COCCOC1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCN3CCN(C)CC3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
• InChI: InChI=1S/C61H99N3O14/c1-40-18-13-12-14-19-41(2)52(76-33-32-72-9)38-48-23-21-46(7)61(71,78-48)58(68)59(69)64-26-16-15-20-49(64)60(70)77-53(39-50(65)42(3)35-45(6)56(67)57(74-11)55(66)44(5)34-40)43(4)36-47-22-24-51(54(37-47)73-10)75-31-17-25-63-29-27-62(8)28-30-63/h12-14,18-19,35,40,42-44,46-49,51-54,56-57,67,71H,15-17,20-34,36-39H2,1-11H3/b14-12+,18-13-,41-19+,45-35+/t40-,42-,43-,44-,46-,47+,48+,49?,51-,52?,53+,54-,56-,57+,61-/m1/s1
• InChIKey: LDHOFKLSKKPJOR-MHMPUTDLSA-N
• XLogP: 6.86
• TPSA: 200.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.47
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-(2-methoxyethoxy)-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-(2-methoxyethoxy)-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 155761746) is (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-(2-methoxyethoxy)-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-(2-methoxyethoxy)-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-(2-methoxyethoxy)-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 COCCOC1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCN3CCN(C)CC3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.

What is the InChIKey of (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-(2-methoxyethoxy)-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 LDHOFKLSKKPJOR-MHMPUTDLSA-N. The full InChI is InChI=1S/C61H99N3O14/c1-40-18-13-12-14-19-41(2)52(76-33-32-72-9)38-48-23-21-46(7)61(71,78-48)58(68)59(69)64-26-16-15-20-49(64)60(70)77-53(39-50(65)42(3)35-45(6)56(67)57(74-11)55(66)44(5)34-40)43(4)36-47-22-24-51(54(37-47)73-10)75-31-17-25-63-29-27-62(8)28-30-63/h12-14,18-19,35,40,42-44,46-49,51-54,56-57,67,71H,15-17,20-34,36-39H2,1-11H3/b14-12+,18-13-,41-19+,45-35+/t40-,42-,43-,44-,46-,47+,48+,49?,51-,52?,53+,54-,56-,57+,61-/m1/s1.

What are the key properties of (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-(2-methoxyethoxy)-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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?

(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-(2-methoxyethoxy)-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 1098.47 g/mol, XLogP of 6.86, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-(2-methoxyethoxy)-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]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 155761746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).