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

C30H43ClN2O3S — CID 127033958

IUPACethyl (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
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](CO)[C@H]4NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C30H43ClN2O3S/c1-5-36-25(35)29(4)13-7-12-28(3)22(29)11-15-30-18-27(2,14-10-23(28)30)24(21(30)17-34)33-26(37)32-20-9-6-8-19(31)16-20/h6,8-9,16,21-24,34H,5,7,10-15,17-18H2,1-4H3,(H2,32,33,37)/t21-,22+,23+,24-,27+,28-,29-,30-/m1/s1
InChIKeyZXUCLNLLJTUVGE-SGAOCFLWSA-N
MW547.21 g/mol
LogP6.58
Rot. Bonds5

About 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

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 (PubChem CID 127033958) has the molecular formula C30H43ClN2O3S and a molecular weight of 547.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID127033958
Molecular FormulaC30H43ClN2O3S
Molecular Weight547.21 g/mol
Exact Mass546.27
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](CO)[C@H]4NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C30H43ClN2O3S/c1-5-36-25(35)29(4)13-7-12-28(3)22(29)11-15-30-18-27(2,14-10-23(28)30)24(21(30)17-34)33-26(37)32-20-9-6-8-19(31)16-20/h6,8-9,16,21-24,34H,5,7,10-15,17-18H2,1-4H3,(H2,32,33,37)/t21-,22+,23+,24-,27+,28-,29-,30-/m1/s1
InChIKeyZXUCLNLLJTUVGE-SGAOCFLWSA-N
XLogP6.58
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.21
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-chlorophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
CID 71559448
[(1S,5R,9S,13R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate
CID 102054500
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-azahexacyclo[11.9.1.01,10.04,9.014,22.016,21]tricosa-14(22),16,18,20-tetraene-5-carboxylate
CID 44590396
ethyl 1-(3-chloroanilino)-3-methylcyclopentane-1-carboxylate
CID 64516653
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)-5,9,13-trimethyl-16-[(2-methylphenyl)carbamothioyl]-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
CID 71559557
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034
ethyl 4-[(3-chlorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 17423931
ethyl (3-chlorophenyl)carbamothioylsulfanylformate
CID 3032749
1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea
CID 132608373
ethyl 1-[3-bromo-4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
CID 138544063

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](CO)[C@H]4NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 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?
The InChIKey is ZXUCLNLLJTUVGE-SGAOCFLWSA-N. The full InChI is InChI=1S/C30H43ClN2O3S/c1-5-36-25(35)29(4)13-7-12-28(3)22(29)11-15-30-18-27(2,14-10-23(28)30)24(21(30)17-34)33-26(37)32-20-9-6-8-19(31)16-20/h6,8-9,16,21-24,34H,5,7,10-15,17-18H2,1-4H3,(H2,32,33,37)/t21-,22+,23+,24-,27+,28-,29-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 547.21 g/mol, XLogP of 6.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127033958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).