(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(oxetan-3-yloxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C58H91NO16 — CID 164931875

About (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(oxetan-3-yloxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(oxetan-3-yloxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 164931875) has the molecular formula C58H91NO16 and a molecular weight of 1058.36 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(oxetan-3-yloxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(oxetan-3-yloxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 164931875
• Molecular Formula: C58H91NO16
• Molecular Weight: 1058.36 g/mol
• Exact Mass: 1057.63
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(oxetan-3-yloxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: COCCOCCOC1C[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]2CCC(OC3COC3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
• InChI: InChI=1S/C58H91NO16/c1-36-16-12-11-13-17-37(2)49(72-27-26-70-25-24-67-8)32-44-21-19-42(7)58(66,75-44)55(63)56(64)59-23-15-14-18-46(59)57(65)74-50(39(4)30-43-20-22-48(51(31-43)68-9)73-45-34-71-35-45)33-47(60)38(3)29-41(6)53(62)54(69-10)52(61)40(5)28-36/h11-13,16-17,29,36,38-40,42-46,48-51,53-54,62,66H,14-15,18-28,30-35H2,1-10H3/b13-11+,16-12-,37-17+,41-29+/t36-,38-,39-,40-,42-,43+,44+,46+,48?,49?,50+,51-,53-,54+,58-/m1/s1
• InChIKey: BPNCWIFMOWSYQN-NLVBECBJSA-N
• XLogP: 6.64
• TPSA: 212.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.36
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(oxetan-3-yloxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(oxetan-3-yloxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 164931875) is (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(oxetan-3-yloxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(oxetan-3-yloxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(oxetan-3-yloxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is COCCOCCOC1C[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]2CCC(OC3COC3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(oxetan-3-yloxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is BPNCWIFMOWSYQN-NLVBECBJSA-N. The full InChI is InChI=1S/C58H91NO16/c1-36-16-12-11-13-17-37(2)49(72-27-26-70-25-24-67-8)32-44-21-19-42(7)58(66,75-44)55(63)56(64)59-23-15-14-18-46(59)57(65)74-50(39(4)30-43-20-22-48(51(31-43)68-9)73-45-34-71-35-45)33-47(60)38(3)29-41(6)53(62)54(69-10)52(61)40(5)28-36/h11-13,16-17,29,36,38-40,42-46,48-51,53-54,62,66H,14-15,18-28,30-35H2,1-10H3/b13-11+,16-12-,37-17+,41-29+/t36-,38-,39-,40-,42-,43+,44+,46+,48?,49?,50+,51-,53-,54+,58-/m1/s1.

What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(oxetan-3-yloxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(oxetan-3-yloxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 1058.36 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19-methoxy-30-[2-(2-methoxyethoxy)ethoxy]-12-[(2R)-1-[(1S,3R)-3-methoxy-4-(oxetan-3-yloxy)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 164931875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).