[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-14-azido-1,10,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-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

C67H113N5O20 — CID 167112325

About [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-14-azido-1,10,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-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,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-14-azido-1,10,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-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 167112325) has the molecular formula C67H113N5O20 and a molecular weight of 1308.66 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-14-azido-1,10,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-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,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-14-azido-1,10,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-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: 167112325
• Molecular Formula: C67H113N5O20
• Molecular Weight: 1308.66 g/mol
• Exact Mass: 1307.80
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-14-azido-1,10,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-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]2CC(N=[N+]=[N-])[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](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/C67H113N5O20/c1-11-83-27-28-85-31-32-87-35-36-89-38-37-88-34-33-86-30-29-84-26-24-69-66(79)91-56-23-21-52(42-59(56)82-10)41-48(5)58-44-54(70-71-68)47(4)40-50(7)61(74)62(75)60(73)49(6)39-45(2)17-13-12-14-18-46(3)57(81-9)43-53-22-20-51(8)67(80,92-53)63(76)64(77)72-25-16-15-19-55(72)65(78)90-58/h12-14,17-18,40,45,47-49,51-59,61-62,65,74-75,78,80H,11,15-16,19-39,41-44H2,1-10H3,(H,69,79)/b14-12-,17-13-,46-18-,50-40-/t45-,47-,48-,49-,51-,52+,53+,54?,55+,56-,57?,58+,59-,61-,62+,65?,67-/m1/s1
• InChIKey: RBTWXLUVOPTMFG-SOQSPDJYSA-N
• XLogP: 7.30
• TPSA: 323.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.66
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	5
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,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-14-azido-1,10,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-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,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-14-azido-1,10,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-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 167112325) is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-14-azido-1,10,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-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,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-14-azido-1,10,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-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,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-14-azido-1,10,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-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]2CC(N=[N+]=[N-])[C@H](C)/C=C(/C)[C@@H](O)[C@@H](O)C(=O)[C@H](C)C[C@H](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,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-14-azido-1,10,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-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 RBTWXLUVOPTMFG-SOQSPDJYSA-N. The full InChI is InChI=1S/C67H113N5O20/c1-11-83-27-28-85-31-32-87-35-36-89-38-37-88-34-33-86-30-29-84-26-24-69-66(79)91-56-23-21-52(42-59(56)82-10)41-48(5)58-44-54(70-71-68)47(4)40-50(7)61(74)62(75)60(73)49(6)39-45(2)17-13-12-14-18-46(3)57(81-9)43-53-22-20-51(8)67(80,92-53)63(76)64(77)72-25-16-15-19-55(72)65(78)90-58/h12-14,17-18,40,45,47-49,51-59,61-62,65,74-75,78,80H,11,15-16,19-39,41-44H2,1-10H3,(H,69,79)/b14-12-,17-13-,46-18-,50-40-/t45-,47-,48-,49-,51-,52+,53+,54?,55+,56-,57?,58+,59-,61-,62+,65?,67-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-14-azido-1,10,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-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,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-14-azido-1,10,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-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 1308.66 g/mol, XLogP of 7.30, 29 rotatable bonds, 5 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,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-14-azido-1,10,18,19-tetrahydroxy-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,20-trioxo-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 167112325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).