[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

C60H93NO16 — CID 157225931

About [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (PubChem CID 157225931) has the molecular formula C60H93NO16 and a molecular weight of 1084.39 g/mol. Its IUPAC name is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
• PubChem CID: 157225931
• Molecular Formula: C60H93NO16
• Molecular Weight: 1084.39 g/mol
• Exact Mass: 1083.65
• IUPAC Name: [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2,2,5-trimethyl-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(C)(C)OC3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC[C@H](C)/C=C\C=C/C=C1C
• InChI: InChI=1S/C60H93NO16/c1-36-19-15-14-16-20-37(2)48(70-11)32-44-26-24-42(7)60(69,77-44)54(65)55(66)61-28-18-17-21-45(61)56(67)75-49(33-46(62)39(4)29-41(6)52(64)53(72-13)51(63)38(3)23-22-36)40(5)30-43-25-27-47(50(31-43)71-12)76-57(68)59(10)34-73-58(8,9)74-35-59/h14-16,19-20,29,36,38-40,42-45,47-50,52-53,64,69H,17-18,21-28,30-35H2,1-13H3/b16-14-,19-15-,37-20?,41-29-/t36-,38-,39-,40-,42-,43+,44+,45+,47-,48+,49+,50-,52-,53+,60-/m1/s1
• InChIKey: ATNPVZCTMZPBNT-IIWKCUBBSA-N
• XLogP: 7.91
• TPSA: 219.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.39
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The IUPAC name of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (CID 157225931) is [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

What is the SMILES notation for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The canonical SMILES for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2,2,5-trimethyl-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(C)(C)OC3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC[C@H](C)/C=C\C=C/C=C1C.

What is the InChIKey of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The InChIKey is ATNPVZCTMZPBNT-IIWKCUBBSA-N. The full InChI is InChI=1S/C60H93NO16/c1-36-19-15-14-16-20-37(2)48(70-11)32-44-26-24-42(7)60(69,77-44)54(65)55(66)61-28-18-17-21-45(61)56(67)75-49(33-46(62)39(4)29-41(6)52(64)53(72-13)51(63)38(3)23-22-36)40(5)30-43-25-27-47(50(31-43)71-12)76-57(68)59(10)34-73-58(8,9)74-35-59/h14-16,19-20,29,36,38-40,42-45,47-50,52-53,64,69H,17-18,21-28,30-35H2,1-13H3/b16-14-,19-15-,37-20?,41-29-/t36-,38-,39-,40-,42-,43+,44+,45+,47-,48+,49+,50-,52-,53+,60-/m1/s1.

What are the key properties of [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate has a molecular weight of 1084.39 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,24S,25E,27E,31S,33S,36R)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,24,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,37-dioxa-4-azatricyclo[31.3.1.04,9]heptatriaconta-16,25,27,29-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 157225931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).