(1R,9S,12S,15S,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[[5-[2-(2-ethoxyethoxy)ethoxy]-2-oxopentoxy]methylimino]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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-trione

C63H104N2O16 — CID 167689784

About (1R,9S,12S,15S,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[[5-[2-(2-ethoxyethoxy)ethoxy]-2-oxopentoxy]methylimino]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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-trione

(1R,9S,12S,15S,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[[5-[2-(2-ethoxyethoxy)ethoxy]-2-oxopentoxy]methylimino]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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-trione (PubChem CID 167689784) has the molecular formula C63H104N2O16 and a molecular weight of 1145.52 g/mol. Its IUPAC name is (1R,9S,12S,15S,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[[5-[2-(2-ethoxyethoxy)ethoxy]-2-oxopentoxy]methylimino]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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-trione.

Molecular Properties

• Compound Name: (1R,9S,12S,15S,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[[5-[2-(2-ethoxyethoxy)ethoxy]-2-oxopentoxy]methylimino]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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-trione
• PubChem CID: 167689784
• Molecular Formula: C63H104N2O16
• Molecular Weight: 1145.52 g/mol
• Exact Mass: 1144.74
• IUPAC Name: (1R,9S,12S,15S,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[[5-[2-(2-ethoxyethoxy)ethoxy]-2-oxopentoxy]methylimino]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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-trione
• SMILES: CCOCCOCCOCCCC(=O)COCN=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC[C@H](C)/C=C(/C)[C@@H](O)[C@H]1OC
• InChI: InChI=1S/C63H104N2O16/c1-12-76-31-32-78-34-33-77-30-18-21-50(66)40-79-41-64-57-46(6)35-42(2)19-14-13-15-20-44(4)55(73-9)39-51-26-24-48(8)63(72,81-51)60(69)61(70)65-29-17-16-22-52(65)62(71)80-54(28-23-43(3)36-47(7)58(68)59(57)75-11)45(5)37-49-25-27-53(67)56(38-49)74-10/h13-15,19-20,36,42-43,45-46,48-49,51-56,58-59,67-68,72H,12,16-18,21-35,37-41H2,1-11H3/b15-13+,19-14-,44-20+,47-36-,64-57?/t42-,43+,45-,46-,48-,49+,51+,52+,53-,54+,55+,56-,58-,59+,63-/m1/s1
• InChIKey: PUUCQEBSNJBGGM-BWSRZCKFSA-N
• XLogP: 8.27
• TPSA: 227.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.52
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,15S,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[[5-[2-(2-ethoxyethoxy)ethoxy]-2-oxopentoxy]methylimino]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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-trione?

The IUPAC name of (1R,9S,12S,15S,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[[5-[2-(2-ethoxyethoxy)ethoxy]-2-oxopentoxy]methylimino]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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-trione (CID 167689784) is (1R,9S,12S,15S,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[[5-[2-(2-ethoxyethoxy)ethoxy]-2-oxopentoxy]methylimino]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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-trione.

What is the SMILES notation for (1R,9S,12S,15S,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[[5-[2-(2-ethoxyethoxy)ethoxy]-2-oxopentoxy]methylimino]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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-trione?

The canonical SMILES for (1R,9S,12S,15S,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[[5-[2-(2-ethoxyethoxy)ethoxy]-2-oxopentoxy]methylimino]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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-trione is CCOCCOCCOCCCC(=O)COCN=C1[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC[C@H](C)/C=C(/C)[C@@H](O)[C@H]1OC.

What is the InChIKey of (1R,9S,12S,15S,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[[5-[2-(2-ethoxyethoxy)ethoxy]-2-oxopentoxy]methylimino]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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-trione?

The InChIKey is PUUCQEBSNJBGGM-BWSRZCKFSA-N. The full InChI is InChI=1S/C63H104N2O16/c1-12-76-31-32-78-34-33-77-30-18-21-50(66)40-79-41-64-57-46(6)35-42(2)19-14-13-15-20-44(4)55(73-9)39-51-26-24-48(8)63(72,81-51)60(69)61(70)65-29-17-16-22-52(65)62(71)80-54(28-23-43(3)36-47(7)58(68)59(57)75-11)45(5)37-49-25-27-53(67)56(38-49)74-10/h13-15,19-20,36,42-43,45-46,48-49,51-56,58-59,67-68,72H,12,16-18,21-35,37-41H2,1-11H3/b15-13+,19-14-,44-20+,47-36-,64-57?/t42-,43+,45-,46-,48-,49+,51+,52+,53-,54+,55+,56-,58-,59+,63-/m1/s1.

What are the key properties of (1R,9S,12S,15S,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[[5-[2-(2-ethoxyethoxy)ethoxy]-2-oxopentoxy]methylimino]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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-trione?

(1R,9S,12S,15S,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[[5-[2-(2-ethoxyethoxy)ethoxy]-2-oxopentoxy]methylimino]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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-trione has a molecular weight of 1145.52 g/mol, XLogP of 8.27, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15S,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-20-[[5-[2-(2-ethoxyethoxy)ethoxy]-2-oxopentoxy]methylimino]-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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-trione is sourced from PubChem (CID 167689784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).