[(1R,9S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-iodoacetyl)oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] propanoate

C58H88INO16 — CID 140963683

About [(1R,9S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-iodoacetyl)oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] propanoate

[(1R,9S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-iodoacetyl)oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] propanoate (PubChem CID 140963683) has the molecular formula C58H88INO16 and a molecular weight of 1182.24 g/mol. Its IUPAC name is [(1R,9S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-iodoacetyl)oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] propanoate.

Molecular Properties

• Compound Name: [(1R,9S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-iodoacetyl)oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] propanoate
• PubChem CID: 140963683
• Molecular Formula: C58H88INO16
• Molecular Weight: 1182.24 g/mol
• Exact Mass: 1181.51
• IUPAC Name: [(1R,9S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-iodoacetyl)oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] propanoate
• SMILES: CCC(=O)O[C@@H]1/C(C)=C\[C@@H](C)C(=O)CC([C@H](C)C[C@@H]2CC[C@@H](OCCOC(=O)CI)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C\C=C\[C@H](C)C[C@@H](C)C(=O)[C@@H]1OC
• InChI: InChI=1S/C58H88INO16/c1-12-50(62)75-53-40(7)29-37(4)45(61)33-48(38(5)30-42-22-24-46(49(31-42)70-10)72-26-27-73-51(63)34-59)74-57(67)44-20-16-17-25-60(44)56(66)55(65)58(68)41(8)21-23-43(76-58)32-47(69-9)36(3)19-15-13-14-18-35(2)28-39(6)52(64)54(53)71-11/h13-15,18-19,29,35,37-39,41-44,46-49,53-54,68H,12,16-17,20-28,30-34H2,1-11H3/b15-13-,18-14+,36-19+,40-29-/t35-,37+,38+,39+,41+,42-,43-,44-,46+,47-,48?,49+,53+,54-,58+/m0/s1
• InChIKey: SSBMXEKANYKZDG-KISWCOLQSA-N
• XLogP: 8.14
• TPSA: 216.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.24
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,9S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-iodoacetyl)oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] propanoate?

The IUPAC name of [(1R,9S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-iodoacetyl)oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] propanoate (CID 140963683) is [(1R,9S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-iodoacetyl)oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] propanoate.

What is the SMILES notation for [(1R,9S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-iodoacetyl)oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] propanoate?

The canonical SMILES for [(1R,9S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-iodoacetyl)oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] propanoate is CCC(=O)O[C@@H]1/C(C)=C\[C@@H](C)C(=O)CC([C@H](C)C[C@@H]2CC[C@@H](OCCOC(=O)CI)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C/C=C\C=C\[C@H](C)C[C@@H](C)C(=O)[C@@H]1OC.

What is the InChIKey of [(1R,9S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-iodoacetyl)oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] propanoate?

The InChIKey is SSBMXEKANYKZDG-KISWCOLQSA-N. The full InChI is InChI=1S/C58H88INO16/c1-12-50(62)75-53-40(7)29-37(4)45(61)33-48(38(5)30-42-22-24-46(49(31-42)70-10)72-26-27-73-51(63)34-59)74-57(67)44-20-16-17-25-60(44)56(66)55(65)58(68)41(8)21-23-43(76-58)32-47(69-9)36(3)19-15-13-14-18-35(2)28-39(6)52(64)54(53)71-11/h13-15,18-19,29,35,37-39,41-44,46-49,53-54,68H,12,16-17,20-28,30-34H2,1-11H3/b15-13-,18-14+,36-19+,40-29-/t35-,37+,38+,39+,41+,42-,43-,44-,46+,47-,48?,49+,53+,54-,58+/m0/s1.

What are the key properties of [(1R,9S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-iodoacetyl)oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] propanoate?

[(1R,9S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-iodoacetyl)oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] propanoate has a molecular weight of 1182.24 g/mol, XLogP of 8.14, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9S,15R,16E,18R,19R,21R,23R,24Z,26E,28E,30S,32S,35R)-1-hydroxy-12-[(2R)-1-[(1S,3R,4R)-4-[2-(2-iodoacetyl)oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-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-18-yl] propanoate is sourced from PubChem (CID 140963683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).