[(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(2,2-dimethoxyethyl)carbamate

C56H88N2O16 — CID 23327689

About [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(2,2-dimethoxyethyl)carbamate

[(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(2,2-dimethoxyethyl)carbamate (PubChem CID 23327689) has the molecular formula C56H88N2O16 and a molecular weight of 1045.32 g/mol. Its IUPAC name is [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(2,2-dimethoxyethyl)carbamate.

Molecular Properties

• Compound Name: [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(2,2-dimethoxyethyl)carbamate
• PubChem CID: 23327689
• Molecular Formula: C56H88N2O16
• Molecular Weight: 1045.32 g/mol
• Exact Mass: 1044.61
• IUPAC Name: [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(2,2-dimethoxyethyl)carbamate
• SMILES: COC(CNC(=O)O[C@@H]1CCC(CC(C)C2CC(=O)C(C)/C=C(/C)[C@@H](O)C(OC)C(=O)[C@H](C)CC(C)/C=C/C=C\C=C(/C)C(OC)CC3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC1OC)OC
• InChI: InChI=1S/C56H88N2O16/c1-33-18-14-13-15-19-34(2)45(67-8)30-41-23-21-39(7)56(66,74-41)52(62)53(63)58-25-17-16-20-42(58)54(64)72-46(31-43(59)35(3)27-38(6)50(61)51(71-12)49(60)37(5)26-33)36(4)28-40-22-24-44(47(29-40)68-9)73-55(65)57-32-48(69-10)70-11/h13-15,18-19,27,33,35-37,39-42,44-48,50-51,61,66H,16-17,20-26,28-32H2,1-12H3,(H,57,65)/b15-13-,18-14+,34-19+,38-27-/t33?,35?,36?,37-,39-,40?,41?,42+,44-,45?,46?,47?,50-,51?,56-/m1/s1
• InChIKey: XSWLXAWCFNKQBT-RHCRKDORSA-N
• XLogP: 6.53
• TPSA: 231.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.32
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(2,2-dimethoxyethyl)carbamate?

The IUPAC name of [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(2,2-dimethoxyethyl)carbamate (CID 23327689) is [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(2,2-dimethoxyethyl)carbamate.

What is the SMILES notation for [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(2,2-dimethoxyethyl)carbamate?

The canonical SMILES for [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(2,2-dimethoxyethyl)carbamate is COC(CNC(=O)O[C@@H]1CCC(CC(C)C2CC(=O)C(C)/C=C(/C)[C@@H](O)C(OC)C(=O)[C@H](C)CC(C)/C=C/C=C\C=C(/C)C(OC)CC3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC1OC)OC.

What is the InChIKey of [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(2,2-dimethoxyethyl)carbamate?

The InChIKey is XSWLXAWCFNKQBT-RHCRKDORSA-N. The full InChI is InChI=1S/C56H88N2O16/c1-33-18-14-13-15-19-34(2)45(67-8)30-41-23-21-39(7)56(66,74-41)52(62)53(63)58-25-17-16-20-42(58)54(64)72-46(31-43(59)35(3)27-38(6)50(61)51(71-12)49(60)37(5)26-33)36(4)28-40-22-24-44(47(29-40)68-9)73-55(65)57-32-48(69-10)70-11/h13-15,18-19,27,33,35-37,39-42,44-48,50-51,61,66H,16-17,20-26,28-32H2,1-12H3,(H,57,65)/b15-13-,18-14+,34-19+,38-27-/t33?,35?,36?,37-,39-,40?,41?,42+,44-,45?,46?,47?,50-,51?,56-/m1/s1.

What are the key properties of [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(2,2-dimethoxyethyl)carbamate?

[(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(2,2-dimethoxyethyl)carbamate has a molecular weight of 1045.32 g/mol, XLogP of 6.53, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-4-[2-[(1R,9S,16E,18R,21R,24Z,26E,28E,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-(2,2-dimethoxyethyl)carbamate is sourced from PubChem (CID 23327689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).