(1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione

C27H31N3O5 — CID 58247325

IUPAC(1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
SMILES[2H]C([2H])([2H])OC1c2c(n(O)c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)C2C[C@]34CCCN3C(=O)[C@]12NC4=O
InChIInChI=1S/C27H31N3O5/c1-24(2)11-9-14-16(35-24)8-7-15-18-20(30(33)19(14)15)25(3,4)17-13-26-10-6-12-29(26)23(32)27(17,21(18)34-5)28-22(26)31/h7-9,11,17,21,33H,6,10,12-13H2,1-5H3,(H,28,31)/t17?,21?,26-,27+/m0/s1/i5D3
InChIKeyMLDRFVIRZQYMDK-CZFLZQABSA-N
MW480.58 g/mol
LogP3.29
Rot. Bonds2

About (1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione

(1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione (PubChem CID 58247325) has the molecular formula C27H31N3O5 and a molecular weight of 480.58 g/mol. Its IUPAC name is (1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione.

Molecular Properties

Compound Name(1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
PubChem CID58247325
Molecular FormulaC27H31N3O5
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name(1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
SMILES[2H]C([2H])([2H])OC1c2c(n(O)c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)C2C[C@]34CCCN3C(=O)[C@]12NC4=O
InChIInChI=1S/C27H31N3O5/c1-24(2)11-9-14-16(35-24)8-7-15-18-20(30(33)19(14)15)25(3,4)17-13-26-10-6-12-29(26)23(32)27(17,21(18)34-5)28-22(26)31/h7-9,11,17,21,33H,6,10,12-13H2,1-5H3,(H,28,31)/t17?,21?,26-,27+/m0/s1/i5D3
InChIKeyMLDRFVIRZQYMDK-CZFLZQABSA-N
XLogP3.29
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze (1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione?
The IUPAC name of (1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione (CID 58247325) is (1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione.
What is the SMILES notation for (1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione?
The canonical SMILES for (1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione is [2H]C([2H])([2H])OC1c2c(n(O)c3c4c(ccc23)OC(C)(C)C=C4)C(C)(C)C2C[C@]34CCCN3C(=O)[C@]12NC4=O.
What is the InChIKey of (1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione?
The InChIKey is MLDRFVIRZQYMDK-CZFLZQABSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-24(2)11-9-14-16(35-24)8-7-15-18-20(30(33)19(14)15)25(3,4)17-13-26-10-6-12-29(26)23(32)27(17,21(18)34-5)28-22(26)31/h7-9,11,17,21,33H,6,10,12-13H2,1-5H3,(H,28,31)/t17?,21?,26-,27+/m0/s1/i5D3.
What are the key properties of (1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione?
(1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione has a molecular weight of 480.58 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,19S)-14-hydroxy-9,9,16,16-tetramethyl-2-(trideuteriomethoxy)-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione is sourced from PubChem (CID 58247325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).