(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-[(2S)-2-methylmorpholin-4-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

C61H98N2O15 — CID 155761753

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-[(2S)-2-methylmorpholin-4-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-[(2S)-2-methylmorpholin-4-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 155761753) has the molecular formula C61H98N2O15 and a molecular weight of 1099.45 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-[(2S)-2-methylmorpholin-4-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-[(2S)-2-methylmorpholin-4-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: 155761753
• Molecular Formula: C61H98N2O15
• Molecular Weight: 1099.45 g/mol
• Exact Mass: 1098.70
• 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-[(2S)-2-methylmorpholin-4-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](OCCCN3CCO[C@@H](C)C3)[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/C61H98N2O15/c1-39-18-13-12-14-19-40(2)52(76-31-30-71-9)36-48-23-21-45(7)61(70,78-48)58(67)59(68)63-26-16-15-20-49(63)60(69)77-53(37-50(64)41(3)33-44(6)56(66)57(73-11)55(65)43(5)32-39)42(4)34-47-22-24-51(54(35-47)72-10)75-28-17-25-62-27-29-74-46(8)38-62/h12-14,18-19,33,39,41-43,45-49,51-54,56-57,66,70H,15-17,20-32,34-38H2,1-11H3/b14-12+,18-13-,40-19+,44-33+/t39-,41-,42-,43-,45-,46+,47+,48+,49?,51-,52?,53+,54-,56-,57+,61-/m1/s1
• InChIKey: YCOQTIUDLDCRMZ-PJGOKWJHSA-N
• XLogP: 7.33
• TPSA: 206.13 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	1099.45
LogP ≤ 5	7.33
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-[(2S)-2-methylmorpholin-4-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-[(2S)-2-methylmorpholin-4-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 155761753) 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-[(2S)-2-methylmorpholin-4-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-[(2S)-2-methylmorpholin-4-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-[(2S)-2-methylmorpholin-4-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](OCCCN3CCO[C@@H](C)C3)[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-[(2S)-2-methylmorpholin-4-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 YCOQTIUDLDCRMZ-PJGOKWJHSA-N. The full InChI is InChI=1S/C61H98N2O15/c1-39-18-13-12-14-19-40(2)52(76-31-30-71-9)36-48-23-21-45(7)61(70,78-48)58(67)59(68)63-26-16-15-20-49(63)60(69)77-53(37-50(64)41(3)33-44(6)56(66)57(73-11)55(65)43(5)32-39)42(4)34-47-22-24-51(54(35-47)72-10)75-28-17-25-62-27-29-74-46(8)38-62/h12-14,18-19,33,39,41-43,45-49,51-54,56-57,66,70H,15-17,20-32,34-38H2,1-11H3/b14-12+,18-13-,40-19+,44-33+/t39-,41-,42-,43-,45-,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-[(2S)-2-methylmorpholin-4-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-[(2S)-2-methylmorpholin-4-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 1099.45 g/mol, XLogP of 7.33, 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-[(2S)-2-methylmorpholin-4-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 155761753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).