[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C78H133N3O26 — CID 156675055

About [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 156675055) has the molecular formula C78H133N3O26 and a molecular weight of 1528.92 g/mol. Its IUPAC name is [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 156675055
• Molecular Formula: C78H133N3O26
• Molecular Weight: 1528.92 g/mol
• Exact Mass: 1527.92
• IUPAC Name: [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOC)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@H]1C
• InChI: InChI=1S/C78H133N3O26/c1-13-94-33-34-98-41-42-101-45-46-103-48-47-102-44-43-100-38-36-96-30-27-80-77(88)106-68-54-67(58(5)51-62-23-25-65(69(52-62)92-11)105-76(87)79-26-29-95-35-37-99-40-39-97-32-31-90-9)104-75(86)64-21-17-18-28-81(64)74(85)73(84)78(89)61(8)22-24-63(107-78)53-66(91-10)56(3)20-16-14-15-19-55(2)49-59(6)70(82)72(93-12)71(83)60(7)50-57(68)4/h14-16,19-20,50,55,57-59,61-69,71-72,83,89H,13,17-18,21-49,51-54H2,1-12H3,(H,79,87)(H,80,88)/b16-14+,19-15-,56-20+,60-50+/t55-,57-,58-,59-,61-,62+,63+,64+,65-,66+,67+,68-,69-,71-,72+,78-/m1/s1
• InChIKey: WWKYMOXRHHMULL-GRCBAJODSA-N
• XLogP: 7.27
• TPSA: 336.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.92
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 156675055) is [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1C[C@@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOC)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@H]1C.

What is the InChIKey of [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is WWKYMOXRHHMULL-GRCBAJODSA-N. The full InChI is InChI=1S/C78H133N3O26/c1-13-94-33-34-98-41-42-101-45-46-103-48-47-102-44-43-100-38-36-96-30-27-80-77(88)106-68-54-67(58(5)51-62-23-25-65(69(52-62)92-11)105-76(87)79-26-29-95-35-37-99-40-39-97-32-31-90-9)104-75(86)64-21-17-18-28-81(64)74(85)73(84)78(89)61(8)22-24-63(107-78)53-66(91-10)56(3)20-16-14-15-19-55(2)49-59(6)70(82)72(93-12)71(83)60(7)50-57(68)4/h14-16,19-20,50,55,57-59,61-69,71-72,83,89H,13,17-18,21-49,51-54H2,1-12H3,(H,79,87)(H,80,88)/b16-14+,19-15-,56-20+,60-50+/t55-,57-,58-,59-,61-,62+,63+,64+,65-,66+,67+,68-,69-,71-,72+,78-/m1/s1.

What are the key properties of [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1528.92 g/mol, XLogP of 7.27, 42 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-yl] N-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 156675055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).