[(1R)-4-[2-[(1R,9S,16Z,18R,21R,24Z,26Z,28Z,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-naphthalen-2-ylethyl)carbamate

C64H90N2O14 — CID 23281463

About [(1R)-4-[2-[(1R,9S,16Z,18R,21R,24Z,26Z,28Z,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-naphthalen-2-ylethyl)carbamate

[(1R)-4-[2-[(1R,9S,16Z,18R,21R,24Z,26Z,28Z,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-naphthalen-2-ylethyl)carbamate (PubChem CID 23281463) has the molecular formula C64H90N2O14 and a molecular weight of 1111.42 g/mol. Its IUPAC name is [(1R)-4-[2-[(1R,9S,16Z,18R,21R,24Z,26Z,28Z,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-naphthalen-2-ylethyl)carbamate.

Molecular Properties

• Compound Name: [(1R)-4-[2-[(1R,9S,16Z,18R,21R,24Z,26Z,28Z,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-naphthalen-2-ylethyl)carbamate
• PubChem CID: 23281463
• Molecular Formula: C64H90N2O14
• Molecular Weight: 1111.42 g/mol
• Exact Mass: 1110.64
• IUPAC Name: [(1R)-4-[2-[(1R,9S,16Z,18R,21R,24Z,26Z,28Z,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-naphthalen-2-ylethyl)carbamate
• SMILES: COC1CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(C(C)CC2CC[C@@H](OC(=O)NCCc3ccc4ccccc4c3)C(OC)C2)CC(=O)C(C)/C=C(/C)[C@@H](O)C(OC)C(=O)[C@H](C)CC(C)/C=C\C=C/C=C\1C
• InChI: InChI=1S/C64H90N2O14/c1-39-18-12-11-13-19-40(2)54(75-8)37-50-27-23-45(7)64(74,80-50)60(70)61(71)66-31-17-16-22-51(66)62(72)78-55(38-52(67)41(3)33-44(6)58(69)59(77-10)57(68)43(5)32-39)42(4)34-47-25-28-53(56(36-47)76-9)79-63(73)65-30-29-46-24-26-48-20-14-15-21-49(48)35-46/h11-15,18-21,24,26,33,35,39,41-43,45,47,50-51,53-56,58-59,69,74H,16-17,22-23,25,27-32,34,36-38H2,1-10H3,(H,65,73)/b13-11-,18-12-,40-19-,44-33-/t39?,41?,42?,43-,45-,47?,50?,51+,53-,54?,55?,56?,58-,59?,64-/m1/s1
• InChIKey: GQLDGTBPCSEABW-DXMMBFMZSA-N
• XLogP: 9.31
• TPSA: 213.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.42
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[2-[(1R,9S,16Z,18R,21R,24Z,26Z,28Z,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-naphthalen-2-ylethyl)carbamate?

The IUPAC name of [(1R)-4-[2-[(1R,9S,16Z,18R,21R,24Z,26Z,28Z,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-naphthalen-2-ylethyl)carbamate (CID 23281463) is [(1R)-4-[2-[(1R,9S,16Z,18R,21R,24Z,26Z,28Z,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-naphthalen-2-ylethyl)carbamate.

What is the SMILES notation for [(1R)-4-[2-[(1R,9S,16Z,18R,21R,24Z,26Z,28Z,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-naphthalen-2-ylethyl)carbamate?

The canonical SMILES for [(1R)-4-[2-[(1R,9S,16Z,18R,21R,24Z,26Z,28Z,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-naphthalen-2-ylethyl)carbamate is COC1CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(C(C)CC2CC[C@@H](OC(=O)NCCc3ccc4ccccc4c3)C(OC)C2)CC(=O)C(C)/C=C(/C)[C@@H](O)C(OC)C(=O)[C@H](C)CC(C)/C=C\C=C/C=C\1C.

What is the InChIKey of [(1R)-4-[2-[(1R,9S,16Z,18R,21R,24Z,26Z,28Z,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-naphthalen-2-ylethyl)carbamate?

The InChIKey is GQLDGTBPCSEABW-DXMMBFMZSA-N. The full InChI is InChI=1S/C64H90N2O14/c1-39-18-12-11-13-19-40(2)54(75-8)37-50-27-23-45(7)64(74,80-50)60(70)61(71)66-31-17-16-22-51(66)62(72)78-55(38-52(67)41(3)33-44(6)58(69)59(77-10)57(68)43(5)32-39)42(4)34-47-25-28-53(56(36-47)76-9)79-63(73)65-30-29-46-24-26-48-20-14-15-21-49(48)35-46/h11-15,18-21,24,26,33,35,39,41-43,45,47,50-51,53-56,58-59,69,74H,16-17,22-23,25,27-32,34,36-38H2,1-10H3,(H,65,73)/b13-11-,18-12-,40-19-,44-33-/t39?,41?,42?,43-,45-,47?,50?,51+,53-,54?,55?,56?,58-,59?,64-/m1/s1.

What are the key properties of [(1R)-4-[2-[(1R,9S,16Z,18R,21R,24Z,26Z,28Z,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-naphthalen-2-ylethyl)carbamate?

[(1R)-4-[2-[(1R,9S,16Z,18R,21R,24Z,26Z,28Z,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-naphthalen-2-ylethyl)carbamate has a molecular weight of 1111.42 g/mol, XLogP of 9.31, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-4-[2-[(1R,9S,16Z,18R,21R,24Z,26Z,28Z,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] N-(2-naphthalen-2-ylethyl)carbamate is sourced from PubChem (CID 23281463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).