ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C29H49N3O2S — CID 134847356

IUPACethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)C[C@H]4NC(=S)NC1CCCCC1N
InChIInChI=1S/C29H49N3O2S/c1-5-34-24(33)28(4)14-8-13-27(3)21(28)12-16-29-17-23(26(2,18-29)15-11-22(27)29)32-25(35)31-20-10-7-6-9-19(20)30/h19-23H,5-18,30H2,1-4H3,(H2,31,32,35)/t19?,20?,21?,22?,23-,26+,27-,28-,29+/m1/s1
InChIKeyHTGCLINXXHBRKX-NZXCFPFASA-N
MW503.80 g/mol
LogP5.46
Rot. Bonds4

About ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 134847356) has the molecular formula C29H49N3O2S and a molecular weight of 503.80 g/mol. Its IUPAC name is ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID134847356
Molecular FormulaC29H49N3O2S
Molecular Weight503.80 g/mol
Exact Mass503.35
IUPAC Nameethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)C[C@H]4NC(=S)NC1CCCCC1N
InChIInChI=1S/C29H49N3O2S/c1-5-34-24(33)28(4)14-8-13-27(3)21(28)12-16-29-17-23(26(2,18-29)15-11-22(27)29)32-25(35)31-20-10-7-6-9-19(20)30/h19-23H,5-18,30H2,1-4H3,(H2,31,32,35)/t19?,20?,21?,22?,23-,26+,27-,28-,29+/m1/s1
InChIKeyHTGCLINXXHBRKX-NZXCFPFASA-N
XLogP5.46
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.80
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Related Compounds

methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 578772
ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 158796320
(1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 122164555
methyl (5R,9S)-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 10177827
ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 134141833
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 44590333
ethyl (1S,4S,5R,9S,10S,13S,14R,15S)-14-[(3-chlorophenyl)carbamothioylamino]-15-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 127033958
ethyl (4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(3-methyloxetan-3-yl)methoxyimino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 172939193
ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 70688849
ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate
CID 71561067
(1R,4R,5S,9R,13S,14S)-14-acetyloxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23857578
methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 534680

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 134847356) is ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)C[C@H]4NC(=S)NC1CCCCC1N.
What is the InChIKey of ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is HTGCLINXXHBRKX-NZXCFPFASA-N. The full InChI is InChI=1S/C29H49N3O2S/c1-5-34-24(33)28(4)14-8-13-27(3)21(28)12-16-29-17-23(26(2,18-29)15-11-22(27)29)32-25(35)31-20-10-7-6-9-19(20)30/h19-23H,5-18,30H2,1-4H3,(H2,31,32,35)/t19?,20?,21?,22?,23-,26+,27-,28-,29+/m1/s1.
What are the key properties of ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 503.80 g/mol, XLogP of 5.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 134847356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).