[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate

C61H101N3O18 — CID 167112304

About [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate

[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate (PubChem CID 167112304) has the molecular formula C61H101N3O18 and a molecular weight of 1164.48 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 167112304
• Molecular Formula: C61H101N3O18
• Molecular Weight: 1164.48 g/mol
• Exact Mass: 1163.71
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate
• SMILES: CCCOCCOCCOCCOCCNC(=O)O[C@@H]1CC[C@@H](C[C@@H](N)[C@@H]2CC(O)[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@@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/C61H101N3O18/c1-10-25-76-27-29-78-31-32-79-30-28-77-26-23-63-60(72)81-50-22-20-45(36-53(50)75-9)35-47(62)52-38-49(65)41(4)34-43(6)55(67)56(68)54(66)42(5)33-39(2)16-12-11-13-17-40(3)51(74-8)37-46-21-19-44(7)61(73,82-46)57(69)58(70)64-24-15-14-18-48(64)59(71)80-52/h11-13,16-17,34,39,41-42,44-53,55-56,65,67-68,73H,10,14-15,18-33,35-38,62H2,1-9H3,(H,63,72)/b13-11+,16-12-,40-17+,43-34+/t39-,41-,42-,44-,45+,46+,47-,48+,49?,50-,51+,52+,53-,55-,56+,61-/m1/s1
• InChIKey: CVJQEAJIJFQOEM-HCMMVIJMSA-N
• XLogP: 5.22
• TPSA: 290.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1164.48
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate (CID 167112304) is [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate is CCCOCCOCCOCCOCCNC(=O)O[C@@H]1CC[C@@H](C[C@@H](N)[C@@H]2CC(O)[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@@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-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is CVJQEAJIJFQOEM-HCMMVIJMSA-N. The full InChI is InChI=1S/C61H101N3O18/c1-10-25-76-27-29-78-31-32-79-30-28-77-26-23-63-60(72)81-50-22-20-45(36-53(50)75-9)35-47(62)52-38-49(65)41(4)34-43(6)55(67)56(68)54(66)42(5)33-39(2)16-12-11-13-17-40(3)51(74-8)37-46-21-19-44(7)61(73,82-46)57(69)58(70)64-24-15-14-18-48(64)59(71)80-52/h11-13,16-17,34,39,41-42,44-53,55-56,65,67-68,73H,10,14-15,18-33,35-38,62H2,1-9H3,(H,63,72)/b13-11+,16-12-,40-17+,43-34+/t39-,41-,42-,44-,45+,46+,47-,48+,49?,50-,51+,52+,53-,55-,56+,61-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate?

[(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1164.48 g/mol, XLogP of 5.22, 20 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-amino-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,14,18,19-tetrahydroxy-30-methoxy-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]ethyl]-2-methoxycyclohexyl] N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 167112304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).