(4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione

C20H33NO3 — CID 142177224

IUPAC(4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
SMILESCC1=C\CCNC(=O)C[C@H](O)C(C)(C)C(=O)C(C)C[C@@H](C)C\C=C\1
InChIInChI=1S/C20H33NO3/c1-14-8-6-9-15(2)12-16(3)19(24)20(4,5)17(22)13-18(23)21-11-7-10-14/h6,8,10,15-17,22H,7,9,11-13H2,1-5H3,(H,21,23)/b8-6+,14-10+/t15-,16?,17-/m0/s1
InChIKeyLDCQSAQQYKTXOX-GUSZAYGKSA-N
MW335.49 g/mol
LogP3.41
Rot. Bonds

About (4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione

(4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione (PubChem CID 142177224) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is (4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
PubChem CID142177224
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name(4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
SMILESCC1=C\CCNC(=O)C[C@H](O)C(C)(C)C(=O)C(C)C[C@@H](C)C\C=C\1
InChIInChI=1S/C20H33NO3/c1-14-8-6-9-15(2)12-16(3)19(24)20(4,5)17(22)13-18(23)21-11-7-10-14/h6,8,10,15-17,22H,7,9,11-13H2,1-5H3,(H,21,23)/b8-6+,14-10+/t15-,16?,17-/m0/s1
InChIKeyLDCQSAQQYKTXOX-GUSZAYGKSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide
CID 58914662
(12E,14Z)-N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide
CID 59614904
[(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 59916844
N-(1,5-dihydroxy-4-methyloctadecan-3-yl)icosa-12,14-dienamide
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(E,2S,3R,4R)-2-(5-deuterio-2-oxopentyl)-N-ethyl-3-hydroxy-4-methylhept-5-enamide
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7-Hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione
CID 123363413
N-[(Z)-6-hydroxy-5,7,10-trimethyl-8,12-dioxotridec-9-enyl]-3,4,5-trimethylheptanamide
CID 123766881
(3E)-4-ethenyl-5-ethylhepta-1,3-diene;8-(3-hydroxypropanoylamino)octanoic acid
CID 142006504
N-[(2Z,4Z)-hexa-2,4-dien-3-yl]propan-2-imine;(4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione;propane
CID 142177223
(4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177233

Frequently Asked Questions

What is the IUPAC name of (4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
The IUPAC name of (4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione (CID 142177224) is (4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione.
What is the SMILES notation for (4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
The canonical SMILES for (4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione is CC1=C\CCNC(=O)C[C@H](O)C(C)(C)C(=O)C(C)C[C@@H](C)C\C=C\1.
What is the InChIKey of (4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
The InChIKey is LDCQSAQQYKTXOX-GUSZAYGKSA-N. The full InChI is InChI=1S/C20H33NO3/c1-14-8-6-9-15(2)12-16(3)19(24)20(4,5)17(22)13-18(23)21-11-7-10-14/h6,8,10,15-17,22H,7,9,11-13H2,1-5H3,(H,21,23)/b8-6+,14-10+/t15-,16?,17-/m0/s1.
What are the key properties of (4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
(4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione has a molecular weight of 335.49 g/mol, XLogP of 3.41, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione is sourced from PubChem (CID 142177224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).