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

C54H85NO13 — CID 162043856

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

(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (PubChem CID 162043856) has the molecular formula C54H85NO13 and a molecular weight of 959.29 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone.

Molecular Properties

• Compound Name: (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
• PubChem CID: 162043856
• Molecular Formula: C54H85NO13
• Molecular Weight: 959.29 g/mol
• Exact Mass: 958.62
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
• SMILES: [2H]C([2H])([2H])O[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](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=C)[C@H](C)C[C@H](C)/C=C/C=CC=C1C
• InChI: InChI=1S/C54H85NO13/c1-33-17-13-12-14-18-34(2)46(63-9)31-42-22-20-39(7)54(62,68-42)51(59)52(60)55-24-16-15-19-43(55)53(61)67-47(37(5)29-41-21-23-45(66-26-25-56)48(30-41)64-10)32-44(57)36(4)28-38(6)49(58)50(65-11)40(8)35(3)27-33/h12-14,17-18,28,33,35-37,39,41-43,45-50,56,58,62H,8,15-16,19-27,29-32H2,1-7,9-11H3/b14-12?,17-13+,34-18?,38-28-/t33-,35-,36-,37-,39-,41+,42+,43+,45-,46+,47+,48-,49-,50+,54-/m1/s1/i9D3
• InChIKey: MEKVERXVCMGSRU-GQYDLQLOSA-N
• XLogP: 7.18
• TPSA: 187.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.29
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (CID 162043856) is (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone.

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

The canonical SMILES for (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone is [2H]C([2H])([2H])O[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](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=C)[C@H](C)C[C@H](C)/C=C/C=CC=C1C.

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

The InChIKey is MEKVERXVCMGSRU-GQYDLQLOSA-N. The full InChI is InChI=1S/C54H85NO13/c1-33-17-13-12-14-18-34(2)46(63-9)31-42-22-20-39(7)54(62,68-42)51(59)52(60)55-24-16-15-19-43(55)53(61)67-47(37(5)29-41-21-23-45(66-26-25-56)48(30-41)64-10)32-44(57)36(4)28-38(6)49(58)50(65-11)40(8)35(3)27-33/h12-14,17-18,28,33,35-37,39,41-43,45-50,56,58,62H,8,15-16,19-27,29-32H2,1-7,9-11H3/b14-12?,17-13+,34-18?,38-28-/t33-,35-,36-,37-,39-,41+,42+,43+,45-,46+,47+,48-,49-,50+,54-/m1/s1/i9D3.

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

(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone has a molecular weight of 959.29 g/mol, XLogP of 7.18, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-30-(trideuteriomethoxy)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone is sourced from PubChem (CID 162043856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).