[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14S,15R,16E,18R,19R,24E,26E,28E,32S,35R)-14-azido-1,18-dihydroxy-19,30-dimethoxy-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C68H113N5O20 — CID 164793437

About [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14S,15R,16E,18R,19R,24E,26E,28E,32S,35R)-14-azido-1,18-dihydroxy-19,30-dimethoxy-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14S,15R,16E,18R,19R,24E,26E,28E,32S,35R)-14-azido-1,18-dihydroxy-19,30-dimethoxy-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 164793437) has the molecular formula C68H113N5O20 and a molecular weight of 1320.67 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14S,15R,16E,18R,19R,24E,26E,28E,32S,35R)-14-azido-1,18-dihydroxy-19,30-dimethoxy-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14S,15R,16E,18R,19R,24E,26E,28E,32S,35R)-14-azido-1,18-dihydroxy-19,30-dimethoxy-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 164793437
• Molecular Formula: C68H113N5O20
• Molecular Weight: 1320.67 g/mol
• Exact Mass: 1319.80
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14S,15R,16E,18R,19R,24E,26E,28E,32S,35R)-14-azido-1,18-dihydroxy-19,30-dimethoxy-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@H](N=[N+]=[N-])[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)C(C)CC(C)/C=C\C=C\C=C(/C)C(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/C68H113N5O20/c1-12-84-28-29-86-32-33-88-36-37-90-39-38-89-35-34-87-31-30-85-27-25-70-67(79)92-57-24-22-53(43-60(57)82-10)42-49(5)59-45-55(71-72-69)48(4)41-51(7)62(75)63(83-11)61(74)50(6)40-46(2)18-14-13-15-19-47(3)58(81-9)44-54-23-21-52(8)68(80,93-54)64(76)65(77)73-26-17-16-20-56(73)66(78)91-59/h13-15,18-19,41,46,48-50,52-60,62-63,75,80H,12,16-17,20-40,42-45H2,1-11H3,(H,70,79)/b15-13+,18-14-,47-19+,51-41+/t46?,48-,49-,50?,52-,53+,54+,55+,56+,57-,58?,59+,60-,62-,63+,68-/m1/s1
• InChIKey: SGWFGKZPDUSRBF-LTCQLTHRSA-N
• XLogP: 8.16
• TPSA: 309.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.67
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14S,15R,16E,18R,19R,24E,26E,28E,32S,35R)-14-azido-1,18-dihydroxy-19,30-dimethoxy-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14S,15R,16E,18R,19R,24E,26E,28E,32S,35R)-14-azido-1,18-dihydroxy-19,30-dimethoxy-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 164793437) is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14S,15R,16E,18R,19R,24E,26E,28E,32S,35R)-14-azido-1,18-dihydroxy-19,30-dimethoxy-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14S,15R,16E,18R,19R,24E,26E,28E,32S,35R)-14-azido-1,18-dihydroxy-19,30-dimethoxy-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14S,15R,16E,18R,19R,24E,26E,28E,32S,35R)-14-azido-1,18-dihydroxy-19,30-dimethoxy-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2C[C@H](N=[N+]=[N-])[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)C(C)CC(C)/C=C\C=C\C=C(/C)C(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,14S,15R,16E,18R,19R,24E,26E,28E,32S,35R)-14-azido-1,18-dihydroxy-19,30-dimethoxy-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is SGWFGKZPDUSRBF-LTCQLTHRSA-N. The full InChI is InChI=1S/C68H113N5O20/c1-12-84-28-29-86-32-33-88-36-37-90-39-38-89-35-34-87-31-30-85-27-25-70-67(79)92-57-24-22-53(43-60(57)82-10)42-49(5)59-45-55(71-72-69)48(4)41-51(7)62(75)63(83-11)61(74)50(6)40-46(2)18-14-13-15-19-47(3)58(81-9)44-54-23-21-52(8)68(80,93-54)64(76)65(77)73-26-17-16-20-56(73)66(78)91-59/h13-15,18-19,41,46,48-50,52-60,62-63,75,80H,12,16-17,20-40,42-45H2,1-11H3,(H,70,79)/b15-13+,18-14-,47-19+,51-41+/t46?,48-,49-,50?,52-,53+,54+,55+,56+,57-,58?,59+,60-,62-,63+,68-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14S,15R,16E,18R,19R,24E,26E,28E,32S,35R)-14-azido-1,18-dihydroxy-19,30-dimethoxy-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14S,15R,16E,18R,19R,24E,26E,28E,32S,35R)-14-azido-1,18-dihydroxy-19,30-dimethoxy-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1320.67 g/mol, XLogP of 8.16, 30 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14S,15R,16E,18R,19R,24E,26E,28E,32S,35R)-14-azido-1,18-dihydroxy-19,30-dimethoxy-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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 164793437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).