[5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate

C29H35NO4S — CID 123996097

IUPAC[5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate
SMILES[H]/N=C(/OCC1(C)CCCC2(COC(C)=O)C1C(=C)C(=O)C13CCC(CC12)C(=C)C3=C)c1cccs1
InChIInChI=1S/C29H35NO4S/c1-17-19(3)29-12-9-21(17)14-23(29)28(16-33-20(4)31)11-7-10-27(5,24(28)18(2)25(29)32)15-34-26(30)22-8-6-13-35-22/h6,8,13,21,23-24,30H,1-3,7,9-12,14-16H2,4-5H3/b30-26+
InChIKeyJCQWJCMMWMVATM-URGPHPNLSA-N
MW493.67 g/mol
LogP6.11
Rot. Bonds5

About [5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate

[5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate (PubChem CID 123996097) has the molecular formula C29H35NO4S and a molecular weight of 493.67 g/mol. Its IUPAC name is [5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate.

Molecular Properties

Compound Name[5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID123996097
Molecular FormulaC29H35NO4S
Molecular Weight493.67 g/mol
Exact Mass493.23
IUPAC Name[5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate
SMILES[H]/N=C(/OCC1(C)CCCC2(COC(C)=O)C1C(=C)C(=O)C13CCC(CC12)C(=C)C3=C)c1cccs1
InChIInChI=1S/C29H35NO4S/c1-17-19(3)29-12-9-21(17)14-23(29)28(16-33-20(4)31)11-7-10-27(5,24(28)18(2)25(29)32)15-34-26(30)22-8-6-13-35-22/h6,8,13,21,23-24,30H,1-3,7,9-12,14-16H2,4-5H3/b30-26+
InChIKeyJCQWJCMMWMVATM-URGPHPNLSA-N
XLogP6.11
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate
CID 160511017
(1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione
CID 121444855
[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate
CID 121444813
[(1R,4R,9S,10S,11S,13S)-11-hydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 12040981
[(5S,9R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71578155
(2-acetyloxy-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
CID 162861991
[(1R,2R,6R,8R,13S,14S,17S)-4,4,9,9-tetramethyl-18,19-dimethylidene-15-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-13-yl]methyl acetate
CID 134372075
N-[(1S,3R)-3-methoxyspiro[3.3]heptan-1-yl]-4-oxo-4-thiophen-2-ylbutanamide
CID 126454865
9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione
CID 123911474
(1S,2R,5R,9S,12S)-5,9-bis(hydroxymethyl)-5-methyl-13,14-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-2-ol
CID 160722013
(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate
CID 155673445
(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl acetate
CID 14264136

Frequently Asked Questions

What is the IUPAC name of [5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate?
The IUPAC name of [5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate (CID 123996097) is [5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate.
What is the SMILES notation for [5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate?
The canonical SMILES for [5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate is [H]/N=C(/OCC1(C)CCCC2(COC(C)=O)C1C(=C)C(=O)C13CCC(CC12)C(=C)C3=C)c1cccs1.
What is the InChIKey of [5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate?
The InChIKey is JCQWJCMMWMVATM-URGPHPNLSA-N. The full InChI is InChI=1S/C29H35NO4S/c1-17-19(3)29-12-9-21(17)14-23(29)28(16-33-20(4)31)11-7-10-27(5,24(28)18(2)25(29)32)15-34-26(30)22-8-6-13-35-22/h6,8,13,21,23-24,30H,1-3,7,9-12,14-16H2,4-5H3/b30-26+.
What are the key properties of [5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate?
[5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate has a molecular weight of 493.67 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate is sourced from PubChem (CID 123996097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).