(3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane

C25H57NO4 — CID 145467615

IUPAC(3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane
SMILESCC.CC.CC.CC.CC1CCCC(C)C(=O)OC[C@@](C)(O)C(O)C(C)N(C)CC1
InChIInChI=1S/C17H33NO4.4C2H6/c1-12-7-6-8-13(2)16(20)22-11-17(4,21)15(19)14(3)18(5)10-9-12;4*1-2/h12-15,19,21H,6-11H2,1-5H3;4*1-2H3/t12?,13?,14?,15?,17-;;;;/m1..../s1
InChIKeyPRYOHQFSVYODCJ-KQWGMHFVSA-N
MW435.73 g/mol
LogP5.91
Rot. Bonds

About (3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane

(3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane (PubChem CID 145467615) has the molecular formula C25H57NO4 and a molecular weight of 435.73 g/mol. Its IUPAC name is (3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane.

Molecular Properties

Compound Name(3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane
PubChem CID145467615
Molecular FormulaC25H57NO4
Molecular Weight435.73 g/mol
Exact Mass435.43
IUPAC Name(3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane
SMILESCC.CC.CC.CC.CC1CCCC(C)C(=O)OC[C@@](C)(O)C(O)C(C)N(C)CC1
InChIInChI=1S/C17H33NO4.4C2H6/c1-12-7-6-8-13(2)16(20)22-11-17(4,21)15(19)14(3)18(5)10-9-12;4*1-2/h12-15,19,21H,6-11H2,1-5H3;4*1-2H3/t12?,13?,14?,15?,17-;;;;/m1..../s1
InChIKeyPRYOHQFSVYODCJ-KQWGMHFVSA-N
XLogP5.91
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.73
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane?
The IUPAC name of (3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane (CID 145467615) is (3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane.
What is the SMILES notation for (3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane?
The canonical SMILES for (3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane is CC.CC.CC.CC.CC1CCCC(C)C(=O)OC[C@@](C)(O)C(O)C(C)N(C)CC1.
What is the InChIKey of (3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane?
The InChIKey is PRYOHQFSVYODCJ-KQWGMHFVSA-N. The full InChI is InChI=1S/C17H33NO4.4C2H6/c1-12-7-6-8-13(2)16(20)22-11-17(4,21)15(19)14(3)18(5)10-9-12;4*1-2/h12-15,19,21H,6-11H2,1-5H3;4*1-2H3/t12?,13?,14?,15?,17-;;;;/m1..../s1.
What are the key properties of (3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane?
(3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane has a molecular weight of 435.73 g/mol, XLogP of 5.91, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane is sourced from PubChem (CID 145467615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).