(1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone

C52H81NO12 — CID 118581327

About (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-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,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (PubChem CID 118581327) has the molecular formula C52H81NO12 and a molecular weight of 914.23 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-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,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
• PubChem CID: 118581327
• Molecular Formula: C52H81NO12
• Molecular Weight: 914.23 g/mol
• Exact Mass: 913.59
• IUPAC Name: (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone
• SMILES: [2H]C1([2H])C[C@H]2C[C@H](OC)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=C)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]3CC[C@@H](O)[C@H](OC)C3)OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@](O)(O2)[C@@H]1C
• InChI: InChI=1S/C52H81NO12/c1-31-17-13-12-14-18-32(2)44(61-9)29-40-22-20-37(7)52(60,65-40)49(57)50(58)53-24-16-15-19-41(53)51(59)64-45(35(5)27-39-21-23-42(54)46(28-39)62-10)30-43(55)34(4)26-36(6)47(56)48(63-11)38(8)33(3)25-31/h12-14,17-18,26,31,33-35,37,39-42,44-48,54,56,60H,8,15-16,19-25,27-30H2,1-7,9-11H3/b14-12+,17-13-,32-18+,36-26+/t31-,33-,34-,35-,37-,39+,40+,41+,42-,44+,45+,46-,47-,48+,52-/m1/s1/i20D2
• InChIKey: MHIOHTMDTOSUMK-YFYMBXLZSA-N
• XLogP: 7.17
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.23
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-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,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone (CID 118581327) is (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-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,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-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,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone is [2H]C1([2H])C[C@H]2C[C@H](OC)/C(C)=C/C=C/C=C\[C@@H](C)C[C@@H](C)C(=C)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]3CC[C@@H](O)[C@H](OC)C3)OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@](O)(O2)[C@@H]1C.

What is the InChIKey of (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14-tetrone?

The InChIKey is MHIOHTMDTOSUMK-YFYMBXLZSA-N. The full InChI is InChI=1S/C52H81NO12/c1-31-17-13-12-14-18-32(2)44(61-9)29-40-22-20-37(7)52(60,65-40)49(57)50(58)53-24-16-15-19-41(53)51(59)64-45(35(5)27-39-21-23-42(54)46(28-39)62-10)30-43(55)34(4)26-36(6)47(56)48(63-11)38(8)33(3)25-31/h12-14,17-18,26,31,33-35,37,39-42,44-48,54,56,60H,8,15-16,19-25,27-30H2,1-7,9-11H3/b14-12+,17-13-,32-18+,36-26+/t31-,33-,34-,35-,37-,39+,40+,41+,42-,44+,45+,46-,47-,48+,52-/m1/s1/i20D2.

What are the key properties of (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-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,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-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 914.23 g/mol, XLogP of 7.17, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,15R,16E,18R,19S,21R,23S,24E,26E,28E,30S,32S,35R)-34,34-dideuterio-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-20-methylidene-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 118581327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).