dimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate

C35H44N2O5 — CID 163319705

IUPACdimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c2c3c(c(OCCC#N)cc12)[C@H]1C[C@@H]2[C@@]4(C)CCCC(C)(C(=O)OC)[C@@H]4CC[C@@]32C=C1C(C)C
InChIInChI=1S/C35H44N2O5/c1-19(2)23-18-35-13-10-25-33(4,11-8-12-34(25,5)32(39)41-7)26(35)17-21(23)28-24(42-15-9-14-36)16-22-27(31(38)40-6)20(3)37-30(22)29(28)35/h16,18-19,21,25-26,37H,8-13,15,17H2,1-7H3/t21-,25+,26+,33-,34?,35-/m0/s1
InChIKeyBGHSQOGEBFHPEW-KZCTXIBJSA-N
MW572.75 g/mol
LogP7.27
Rot. Bonds6

About dimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate

dimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate (PubChem CID 163319705) has the molecular formula C35H44N2O5 and a molecular weight of 572.75 g/mol. Its IUPAC name is dimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate
PubChem CID163319705
Molecular FormulaC35H44N2O5
Molecular Weight572.75 g/mol
Exact Mass572.33
IUPAC Namedimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c2c3c(c(OCCC#N)cc12)[C@H]1C[C@@H]2[C@@]4(C)CCCC(C)(C(=O)OC)[C@@H]4CC[C@@]32C=C1C(C)C
InChIInChI=1S/C35H44N2O5/c1-19(2)23-18-35-13-10-25-33(4,11-8-12-34(25,5)32(39)41-7)26(35)17-21(23)28-24(42-15-9-14-36)16-22-27(31(38)40-6)20(3)37-30(22)29(28)35/h16,18-19,21,25-26,37H,8-13,15,17H2,1-7H3/t21-,25+,26+,33-,34?,35-/m0/s1
InChIKeyBGHSQOGEBFHPEW-KZCTXIBJSA-N
XLogP7.27
TPSA101.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate?
The IUPAC name of dimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate (CID 163319705) is dimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate is COC(=O)c1c(C)[nH]c2c3c(c(OCCC#N)cc12)[C@H]1C[C@@H]2[C@@]4(C)CCCC(C)(C(=O)OC)[C@@H]4CC[C@@]32C=C1C(C)C.
What is the InChIKey of dimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate?
The InChIKey is BGHSQOGEBFHPEW-KZCTXIBJSA-N. The full InChI is InChI=1S/C35H44N2O5/c1-19(2)23-18-35-13-10-25-33(4,11-8-12-34(25,5)32(39)41-7)26(35)17-21(23)28-24(42-15-9-14-36)16-22-27(31(38)40-6)20(3)37-30(22)29(28)35/h16,18-19,21,25-26,37H,8-13,15,17H2,1-7H3/t21-,25+,26+,33-,34?,35-/m0/s1.
What are the key properties of dimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate?
dimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate has a molecular weight of 572.75 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R,9R,10R,12S)-14-(2-cyanoethoxy)-5,9,18-trimethyl-23-propan-2-yl-19-azahexacyclo[10.9.2.01,10.04,9.013,21.016,20]tricosa-13,15,17,20,22-pentaene-5,17-dicarboxylate is sourced from PubChem (CID 163319705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).