(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole

C28H48N2O3 — CID 142247884

IUPAC(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole
SMILESC/C=C\C1=CCC(C)=N1.CC1CCCCC[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1
InChIInChI=1S/C20H37NO3.C8H11N/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-3-4-8-6-5-7(2)9-8/h14-17,22H,6-13H2,1-5H3,(H,21,23);3-4,6H,5H2,1-2H3/b;4-3-/t14?,15-,16?,17?;/m0./s1
InChIKeyBQVYKMHLTJXPJO-YMJRYHIISA-N
MW460.70 g/mol
LogP6.02
Rot. Bonds1

About (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole

(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole (PubChem CID 142247884) has the molecular formula C28H48N2O3 and a molecular weight of 460.70 g/mol. Its IUPAC name is (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole.

Molecular Properties

Compound Name(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole
PubChem CID142247884
Molecular FormulaC28H48N2O3
Molecular Weight460.70 g/mol
Exact Mass460.37
IUPAC Name(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole
SMILESC/C=C\C1=CCC(C)=N1.CC1CCCCC[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1
InChIInChI=1S/C20H37NO3.C8H11N/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-3-4-8-6-5-7(2)9-8/h14-17,22H,6-13H2,1-5H3,(H,21,23);3-4,6H,5H2,1-2H3/b;4-3-/t14?,15-,16?,17?;/m0./s1
InChIKeyBQVYKMHLTJXPJO-YMJRYHIISA-N
XLogP6.02
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole?
The IUPAC name of (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole (CID 142247884) is (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole.
What is the SMILES notation for (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole?
The canonical SMILES for (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole is C/C=C\C1=CCC(C)=N1.CC1CCCCC[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1.
What is the InChIKey of (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole?
The InChIKey is BQVYKMHLTJXPJO-YMJRYHIISA-N. The full InChI is InChI=1S/C20H37NO3.C8H11N/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-3-4-8-6-5-7(2)9-8/h14-17,22H,6-13H2,1-5H3,(H,21,23);3-4,6H,5H2,1-2H3/b;4-3-/t14?,15-,16?,17?;/m0./s1.
What are the key properties of (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole?
(15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole has a molecular weight of 460.70 g/mol, XLogP of 6.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-4-hydroxy-5,5,7,9,15-pentamethyl-azacyclohexadecane-2,6-dione;2-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrole is sourced from PubChem (CID 142247884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).