[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-18-acetyloxy-1-hydroxy-19-(hydroxymethyl)-30-methoxy-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] 5-methyl-2,2-diphenyl-1,3-dioxane-5-carboxylate

C71H97NO17 — CID 158296096

About [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-18-acetyloxy-1-hydroxy-19-(hydroxymethyl)-30-methoxy-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] 5-methyl-2,2-diphenyl-1,3-dioxane-5-carboxylate

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-18-acetyloxy-1-hydroxy-19-(hydroxymethyl)-30-methoxy-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] 5-methyl-2,2-diphenyl-1,3-dioxane-5-carboxylate (PubChem CID 158296096) has the molecular formula C71H97NO17 and a molecular weight of 1236.55 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-18-acetyloxy-1-hydroxy-19-(hydroxymethyl)-30-methoxy-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] 5-methyl-2,2-diphenyl-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-18-acetyloxy-1-hydroxy-19-(hydroxymethyl)-30-methoxy-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] 5-methyl-2,2-diphenyl-1,3-dioxane-5-carboxylate
• PubChem CID: 158296096
• Molecular Formula: C71H97NO17
• Molecular Weight: 1236.55 g/mol
• Exact Mass: 1235.68
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-18-acetyloxy-1-hydroxy-19-(hydroxymethyl)-30-methoxy-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] 5-methyl-2,2-diphenyl-1,3-dioxane-5-carboxylate
• 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](C)C[C@@H]2CC[C@@H](OC(=O)C3(C)COC(c4ccccc4)(c4ccccc4)OC3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](OC(C)=O)[C@@H](CO)C(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C
• InChI: InChI=1S/C71H97NO17/c1-44-23-15-12-16-24-45(2)60(82-10)39-55-32-30-50(7)70(81,89-55)65(77)66(78)72-34-22-21-29-57(72)67(79)87-61(40-58(75)46(3)36-49(6)64(86-51(8)74)56(41-73)63(76)48(5)35-44)47(4)37-52-31-33-59(62(38-52)83-11)88-68(80)69(9)42-84-71(85-43-69,53-25-17-13-18-26-53)54-27-19-14-20-28-54/h12-20,23-28,36,44,46-48,50,52,55-57,59-62,64,73,81H,21-22,29-35,37-43H2,1-11H3/b16-12?,23-15-,45-24?,49-36-/t44-,46-,47-,48-,50-,52+,55+,56+,57+,59-,60+,61+,62-,64-,70-/m1/s1
• InChIKey: IZBPTJYLHONVGC-MDQSSOMJSA-N
• XLogP: 9.85
• TPSA: 237.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.55
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-18-acetyloxy-1-hydroxy-19-(hydroxymethyl)-30-methoxy-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] 5-methyl-2,2-diphenyl-1,3-dioxane-5-carboxylate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-18-acetyloxy-1-hydroxy-19-(hydroxymethyl)-30-methoxy-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] 5-methyl-2,2-diphenyl-1,3-dioxane-5-carboxylate (CID 158296096) is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-18-acetyloxy-1-hydroxy-19-(hydroxymethyl)-30-methoxy-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] 5-methyl-2,2-diphenyl-1,3-dioxane-5-carboxylate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-18-acetyloxy-1-hydroxy-19-(hydroxymethyl)-30-methoxy-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] 5-methyl-2,2-diphenyl-1,3-dioxane-5-carboxylate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-18-acetyloxy-1-hydroxy-19-(hydroxymethyl)-30-methoxy-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] 5-methyl-2,2-diphenyl-1,3-dioxane-5-carboxylate 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](C)C[C@@H]2CC[C@@H](OC(=O)C3(C)COC(c4ccccc4)(c4ccccc4)OC3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](OC(C)=O)[C@@H](CO)C(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C.

What is the InChIKey of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-18-acetyloxy-1-hydroxy-19-(hydroxymethyl)-30-methoxy-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] 5-methyl-2,2-diphenyl-1,3-dioxane-5-carboxylate?

The InChIKey is IZBPTJYLHONVGC-MDQSSOMJSA-N. The full InChI is InChI=1S/C71H97NO17/c1-44-23-15-12-16-24-45(2)60(82-10)39-55-32-30-50(7)70(81,89-55)65(77)66(78)72-34-22-21-29-57(72)67(79)87-61(40-58(75)46(3)36-49(6)64(86-51(8)74)56(41-73)63(76)48(5)35-44)47(4)37-52-31-33-59(62(38-52)83-11)88-68(80)69(9)42-84-71(85-43-69,53-25-17-13-18-26-53)54-27-19-14-20-28-54/h12-20,23-28,36,44,46-48,50,52,55-57,59-62,64,73,81H,21-22,29-35,37-43H2,1-11H3/b16-12?,23-15-,45-24?,49-36-/t44-,46-,47-,48-,50-,52+,55+,56+,57+,59-,60+,61+,62-,64-,70-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-18-acetyloxy-1-hydroxy-19-(hydroxymethyl)-30-methoxy-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] 5-methyl-2,2-diphenyl-1,3-dioxane-5-carboxylate?

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-18-acetyloxy-1-hydroxy-19-(hydroxymethyl)-30-methoxy-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] 5-methyl-2,2-diphenyl-1,3-dioxane-5-carboxylate has a molecular weight of 1236.55 g/mol, XLogP of 9.85, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,30S,32S,35R)-18-acetyloxy-1-hydroxy-19-(hydroxymethyl)-30-methoxy-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] 5-methyl-2,2-diphenyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 158296096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).