[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(1R)-1-amino-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]ethyl]-1,18,19-trihydroxy-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-14-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C70H117N3O23 — CID 174012677

About [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(1R)-1-amino-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]ethyl]-1,18,19-trihydroxy-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-14-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(1R)-1-amino-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]ethyl]-1,18,19-trihydroxy-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-14-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 174012677) has the molecular formula C70H117N3O23 and a molecular weight of 1368.70 g/mol. Its IUPAC name is [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(1R)-1-amino-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]ethyl]-1,18,19-trihydroxy-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-14-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(1R)-1-amino-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]ethyl]-1,18,19-trihydroxy-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-14-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 174012677
• Molecular Formula: C70H117N3O23
• Molecular Weight: 1368.70 g/mol
• Exact Mass: 1367.81
• IUPAC Name: [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(1R)-1-amino-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]ethyl]-1,18,19-trihydroxy-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-14-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](N)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=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=CC=C1C
• InChI: InChI=1S/C70H117N3O23/c1-47-15-11-10-12-16-48(2)59(84-8)45-55-20-18-52(6)70(83,96-55)66(79)67(80)73-24-14-13-17-57(73)68(81)94-61(56(71)43-54-19-21-58(75)62(44-54)85-9)46-60(49(3)42-51(5)64(77)65(78)63(76)50(4)41-47)95-69(82)72-23-26-87-28-30-89-32-34-91-36-38-93-40-39-92-37-35-90-33-31-88-29-27-86-25-22-53(7)74/h10-12,15-16,42,47,49-50,52,54-62,64-65,75,77-78,83H,13-14,17-41,43-46,71H2,1-9H3,(H,72,82)/b12-10?,15-11-,48-16?,51-42-/t47-,49-,50-,52-,54+,55+,56-,57+,58-,59+,60-,61+,62-,64-,65+,70-/m1/s1
• InChIKey: FWSLBFQAWFQGBI-AUPZEPDRSA-N
• XLogP: 4.86
• TPSA: 344.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.70
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(1R)-1-amino-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]ethyl]-1,18,19-trihydroxy-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-14-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(1R)-1-amino-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]ethyl]-1,18,19-trihydroxy-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-14-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 174012677) is [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(1R)-1-amino-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]ethyl]-1,18,19-trihydroxy-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-14-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(1R)-1-amino-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]ethyl]-1,18,19-trihydroxy-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-14-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(1R)-1-amino-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]ethyl]-1,18,19-trihydroxy-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-14-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](N)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=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=CC=C1C.

What is the InChIKey of [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(1R)-1-amino-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]ethyl]-1,18,19-trihydroxy-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-14-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is FWSLBFQAWFQGBI-AUPZEPDRSA-N. The full InChI is InChI=1S/C70H117N3O23/c1-47-15-11-10-12-16-48(2)59(84-8)45-55-20-18-52(6)70(83,96-55)66(79)67(80)73-24-14-13-17-57(73)68(81)94-61(56(71)43-54-19-21-58(75)62(44-54)85-9)46-60(49(3)42-51(5)64(77)65(78)63(76)50(4)41-47)95-69(82)72-23-26-87-28-30-89-32-34-91-36-38-93-40-39-92-37-35-90-33-31-88-29-27-86-25-22-53(7)74/h10-12,15-16,42,47,49-50,52,54-62,64-65,75,77-78,83H,13-14,17-41,43-46,71H2,1-9H3,(H,72,82)/b12-10?,15-11-,48-16?,51-42-/t47-,49-,50-,52-,54+,55+,56-,57+,58-,59+,60-,61+,62-,64-,65+,70-/m1/s1.

What are the key properties of [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(1R)-1-amino-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]ethyl]-1,18,19-trihydroxy-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-14-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

[(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(1R)-1-amino-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]ethyl]-1,18,19-trihydroxy-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-14-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1368.70 g/mol, XLogP of 4.86, 33 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9S,12S,14R,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(1R)-1-amino-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]ethyl]-1,18,19-trihydroxy-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-14-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 174012677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).