[5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate

C36H51NO8 — CID 76535518

IUPAC[5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate
SMILESC=C(C(=O)C(OC(C)=O)C(C)C1C(OC(C)=O)CC2(C)C3CCC4C(C)C(=O)C=CC45CC35CCC12C)C(C)COC(=O)CN
InChIInChI=1S/C36H51NO8/c1-19(17-43-29(41)16-37)20(2)31(42)32(45-24(6)39)22(4)30-27(44-23(5)38)15-34(8)28-10-9-25-21(3)26(40)11-12-35(25)18-36(28,35)14-13-33(30,34)7/h11-12,19,21-22,25,27-28,30,32H,2,9-10,13-18,37H2,1,3-8H3
InChIKeyDVGYWPIKMQDPIH-UHFFFAOYSA-N
MW625.80 g/mol
LogP4.75
Rot. Bonds10

About [5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate

[5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate (PubChem CID 76535518) has the molecular formula C36H51NO8 and a molecular weight of 625.80 g/mol. Its IUPAC name is [5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate.

Molecular Properties

Compound Name[5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate
PubChem CID76535518
Molecular FormulaC36H51NO8
Molecular Weight625.80 g/mol
Exact Mass625.36
IUPAC Name[5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate
SMILESC=C(C(=O)C(OC(C)=O)C(C)C1C(OC(C)=O)CC2(C)C3CCC4C(C)C(=O)C=CC45CC35CCC12C)C(C)COC(=O)CN
InChIInChI=1S/C36H51NO8/c1-19(17-43-29(41)16-37)20(2)31(42)32(45-24(6)39)22(4)30-27(44-23(5)38)15-34(8)28-10-9-25-21(3)26(40)11-12-35(25)18-36(28,35)14-13-33(30,34)7/h11-12,19,21-22,25,27-28,30,32H,2,9-10,13-18,37H2,1,3-8H3
InChIKeyDVGYWPIKMQDPIH-UHFFFAOYSA-N
XLogP4.75
TPSA139.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.80
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate with MolForge

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Related Compounds

[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-methoxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 57397729
4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid
CID 57390710
[15-(3-acetyloxy-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 75288711
[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 57331958
[6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 70207977
[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 152906976
[15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 75288194
[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 88567146
[(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 70204373
[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 123793722
[(1S,3S,7S,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 123783800
[(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate
CID 123414518

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate?
The IUPAC name of [5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate (CID 76535518) is [5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate.
What is the SMILES notation for [5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate?
The canonical SMILES for [5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate is C=C(C(=O)C(OC(C)=O)C(C)C1C(OC(C)=O)CC2(C)C3CCC4C(C)C(=O)C=CC45CC35CCC12C)C(C)COC(=O)CN.
What is the InChIKey of [5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate?
The InChIKey is DVGYWPIKMQDPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51NO8/c1-19(17-43-29(41)16-37)20(2)31(42)32(45-24(6)39)22(4)30-27(44-23(5)38)15-34(8)28-10-9-25-21(3)26(40)11-12-35(25)18-36(28,35)14-13-33(30,34)7/h11-12,19,21-22,25,27-28,30,32H,2,9-10,13-18,37H2,1,3-8H3.
What are the key properties of [5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate?
[5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate has a molecular weight of 625.80 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate is sourced from PubChem (CID 76535518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).