cis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione

C33H49NO4 — CID 142001497

IUPACcis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione
SMILESCCC1CC(c2ccc3nc(C)ccc3c2)OC(=O)CCC(C)(C)C(=O)[C@H](C)C(O)[C@@H](C)CCCC1(C)C
InChIInChI=1S/C33H49NO4/c1-9-26-20-28(25-14-15-27-24(19-25)13-12-22(3)34-27)38-29(35)16-18-33(7,8)31(37)23(4)30(36)21(2)11-10-17-32(26,5)6/h12-15,19,21,23,26,28,30,36H,9-11,16-18,20H2,1-8H3/t21-,23+,26?,28?,30?/m0/s1
InChIKeyBIRMUHQRMQRUNR-GFPCEHNLSA-N
MW523.76 g/mol
LogP7.76
Rot. Bonds2

About cis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione

cis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione (PubChem CID 142001497) has the molecular formula C33H49NO4 and a molecular weight of 523.76 g/mol. Its IUPAC name is cis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione.

Molecular Properties

Compound Namecis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione
PubChem CID142001497
Molecular FormulaC33H49NO4
Molecular Weight523.76 g/mol
Exact Mass523.37
IUPAC Namecis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione
SMILESCCC1CC(c2ccc3nc(C)ccc3c2)OC(=O)CCC(C)(C)C(=O)[C@H](C)C(O)[C@@H](C)CCCC1(C)C
InChIInChI=1S/C33H49NO4/c1-9-26-20-28(25-14-15-27-24(19-25)13-12-22(3)34-27)38-29(35)16-18-33(7,8)31(37)23(4)30(36)21(2)11-10-17-32(26,5)6/h12-15,19,21,23,26,28,30,36H,9-11,16-18,20H2,1-8H3/t21-,23+,26?,28?,30?/m0/s1
InChIKeyBIRMUHQRMQRUNR-GFPCEHNLSA-N
XLogP7.76
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.76
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione
CID 142001518
(7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 142001555
(7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 142001516
(1S,3S,11S,16R)-3-[1-[2-(dimethylamino)ethyl]-2-methylbenzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59890418
(7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 88548436
(1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-quinolin-7-yl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59890446
(1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87443390
(1S,3S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(4-methylquinolin-7-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59890424
(1S,3S,7S,10R,11S)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87244454
3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 21333966
(13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 142903162
(16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione
CID 142225308

Frequently Asked Questions

What is the IUPAC name of cis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione?
The IUPAC name of cis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione (CID 142001497) is cis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione.
What is the SMILES notation for cis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione?
The canonical SMILES for cis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione is CCC1CC(c2ccc3nc(C)ccc3c2)OC(=O)CCC(C)(C)C(=O)[C@H](C)C(O)[C@@H](C)CCCC1(C)C.
What is the InChIKey of cis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione?
The InChIKey is BIRMUHQRMQRUNR-GFPCEHNLSA-N. The full InChI is InChI=1S/C33H49NO4/c1-9-26-20-28(25-14-15-27-24(19-25)13-12-22(3)34-27)38-29(35)16-18-33(7,8)31(37)23(4)30(36)21(2)11-10-17-32(26,5)6/h12-15,19,21,23,26,28,30,36H,9-11,16-18,20H2,1-8H3/t21-,23+,26?,28?,30?/m0/s1.
What are the key properties of cis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione?
cis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione has a molecular weight of 523.76 g/mol, XLogP of 7.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione is sourced from PubChem (CID 142001497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).