(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-iodopropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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

C56H88INO14 — CID 169299736

About (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-iodopropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-iodopropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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 169299736) has the molecular formula C56H88INO14 and a molecular weight of 1126.22 g/mol. Its IUPAC name is (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-iodopropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-iodopropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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: 169299736
• Molecular Formula: C56H88INO14
• Molecular Weight: 1126.22 g/mol
• Exact Mass: 1125.52
• IUPAC Name: (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-iodopropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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: COCCO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCI)[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/C56H88INO14/c1-35-17-12-11-13-18-36(2)47(70-28-27-66-8)33-43-22-20-41(7)56(65,72-43)53(62)54(63)58-25-15-14-19-44(58)55(64)71-48(38(4)31-42-21-23-46(49(32-42)67-9)69-26-16-24-57)34-45(59)37(3)30-40(6)51(61)52(68-10)50(60)39(5)29-35/h11-13,17-18,30,35,37-39,41-44,46-49,51-52,61,65H,14-16,19-29,31-34H2,1-10H3/b13-11+,17-12-,36-18+,40-30+/t35-,37-,38-,39-,41-,42+,43+,44?,46-,47-,48+,49-,51-,52+,56-/m1/s1
• InChIKey: XZBRJOORZROYGW-SPTQXQKCSA-N
• XLogP: 8.05
• TPSA: 193.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.22
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-iodopropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-iodopropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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 169299736) is (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-iodopropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-iodopropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-iodopropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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 COCCO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCI)[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,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-iodopropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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 XZBRJOORZROYGW-SPTQXQKCSA-N. The full InChI is InChI=1S/C56H88INO14/c1-35-17-12-11-13-18-36(2)47(70-28-27-66-8)33-43-22-20-41(7)56(65,72-43)53(62)54(63)58-25-15-14-19-44(58)55(64)71-48(38(4)31-42-21-23-46(49(32-42)67-9)69-26-16-24-57)34-45(59)37(3)30-40(6)51(61)52(68-10)50(60)39(5)29-35/h11-13,17-18,30,35,37-39,41-44,46-49,51-52,61,65H,14-16,19-29,31-34H2,1-10H3/b13-11+,17-12-,36-18+,40-30+/t35-,37-,38-,39-,41-,42+,43+,44?,46-,47-,48+,49-,51-,52+,56-/m1/s1.

What are the key properties of (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-iodopropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-iodopropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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 1126.22 g/mol, XLogP of 8.05, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(3-iodopropoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-30-(2-methoxyethoxy)-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 169299736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).