[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-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-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate

C70H117N3O20 — CID 164793380

About [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-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-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-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-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate (PubChem CID 164793380) has the molecular formula C70H117N3O20 and a molecular weight of 1320.71 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-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-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-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-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
• PubChem CID: 164793380
• Molecular Formula: C70H117N3O20
• Molecular Weight: 1320.71 g/mol
• Exact Mass: 1319.82
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-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-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
• SMILES: CCOCCN(C)C(=O)CCOCCOCCOCCOCCN(C)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](OC)C(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(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC
• InChI: InChI=1S/C70H117N3O20/c1-15-86-33-30-71(9)62(74)28-32-87-35-37-89-39-40-90-38-36-88-34-31-72(10)69(80)92-57-27-25-54(44-61(57)84-13)43-50(5)60-46-59(83-12)49(4)42-52(7)64(76)65(85-14)63(75)51(6)41-47(2)21-17-16-18-22-48(3)58(82-11)45-55-26-24-53(8)70(81,93-55)66(77)67(78)73-29-20-19-23-56(73)68(79)91-60/h16-18,21-22,42,47,49-51,53-61,64-65,76,81H,15,19-20,23-41,43-46H2,1-14H3/b18-16+,21-17-,48-22+,52-42+/t47-,49?,50-,51-,53-,54+,55+,56+,57-,58+,59-,60+,61-,64-,65+,70-/m1/s1
• InChIKey: OOBARYZTAHKCKK-CXKJSODSSA-N
• XLogP: 7.65
• TPSA: 263.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.71
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-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-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-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-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate (CID 164793380) is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-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-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-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-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-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-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate is CCOCCN(C)C(=O)CCOCCOCCOCCOCCN(C)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@@H](OC)C(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(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC.

What is the InChIKey of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-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-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate?

The InChIKey is OOBARYZTAHKCKK-CXKJSODSSA-N. The full InChI is InChI=1S/C70H117N3O20/c1-15-86-33-30-71(9)62(74)28-32-87-35-37-89-39-40-90-38-36-88-34-31-72(10)69(80)92-57-27-25-54(44-61(57)84-13)43-50(5)60-46-59(83-12)49(4)42-52(7)64(76)65(85-14)63(75)51(6)41-47(2)21-17-16-18-22-48(3)58(82-11)45-55-26-24-53(8)70(81,93-55)66(77)67(78)73-29-20-19-23-56(73)68(79)91-60/h16-18,21-22,42,47,49-51,53-61,64-65,76,81H,15,19-20,23-41,43-46H2,1-14H3/b18-16+,21-17-,48-22+,52-42+/t47-,49?,50-,51-,53-,54+,55+,56+,57-,58+,59-,60+,61-,64-,65+,70-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-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-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate?

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-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-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate has a molecular weight of 1320.71 g/mol, XLogP of 7.65, 27 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-14,19,30-trimethoxy-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-12-yl]propyl]-2-methoxycyclohexyl] N-[2-[2-[2-[2-[3-[2-ethoxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 164793380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).