benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate

C45H59NO5 — CID 163793266

IUPACbenzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate
SMILESC=C(C)C1CCC2(C(=O)OCc3ccccc3)CC[C@]3(C)C(CC[C@@H]4C5(C)CC(=O)N(c6ccc(C(=O)OCC)cc6)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C45H59NO5/c1-9-50-39(48)31-15-17-32(18-16-31)46-37(47)27-42(6)35(41(46,4)5)22-23-44(8)36(42)20-19-34-38-33(29(2)3)21-24-45(38,26-25-43(34,44)7)40(49)51-28-30-13-11-10-12-14-30/h10-18,33-36,38H,2,9,19-28H2,1,3-8H3/t33?,34?,35?,36-,38?,42?,43-,44-,45?/m1/s1
InChIKeyMYQZZIWBPDCRHJ-IGQDXRCBSA-N
MW693.97 g/mol
LogP9.96
Rot. Bonds7

About benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate

benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate (PubChem CID 163793266) has the molecular formula C45H59NO5 and a molecular weight of 693.97 g/mol. Its IUPAC name is benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate
PubChem CID163793266
Molecular FormulaC45H59NO5
Molecular Weight693.97 g/mol
Exact Mass693.44
IUPAC Namebenzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate
SMILESC=C(C)C1CCC2(C(=O)OCc3ccccc3)CC[C@]3(C)C(CC[C@@H]4C5(C)CC(=O)N(c6ccc(C(=O)OCC)cc6)C(C)(C)C5CC[C@]43C)C12
InChIInChI=1S/C45H59NO5/c1-9-50-39(48)31-15-17-32(18-16-31)46-37(47)27-42(6)35(41(46,4)5)22-23-44(8)36(42)20-19-34-38-33(29(2)3)21-24-45(38,26-25-43(34,44)7)40(49)51-28-30-13-11-10-12-14-30/h10-18,33-36,38H,2,9,19-28H2,1,3-8H3/t33?,34?,35?,36-,38?,42?,43-,44-,45?/m1/s1
InChIKeyMYQZZIWBPDCRHJ-IGQDXRCBSA-N
XLogP9.96
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.97
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate with MolForge

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Related Compounds

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benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
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benzyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
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CID 158321893

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate?
The IUPAC name of benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate (CID 163793266) is benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate.
What is the SMILES notation for benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate?
The canonical SMILES for benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate is C=C(C)C1CCC2(C(=O)OCc3ccccc3)CC[C@]3(C)C(CC[C@@H]4C5(C)CC(=O)N(c6ccc(C(=O)OCC)cc6)C(C)(C)C5CC[C@]43C)C12.
What is the InChIKey of benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate?
The InChIKey is MYQZZIWBPDCRHJ-IGQDXRCBSA-N. The full InChI is InChI=1S/C45H59NO5/c1-9-50-39(48)31-15-17-32(18-16-31)46-37(47)27-42(6)35(41(46,4)5)22-23-44(8)36(42)20-19-34-38-33(29(2)3)21-24-45(38,26-25-43(34,44)7)40(49)51-28-30-13-11-10-12-14-30/h10-18,33-36,38H,2,9,19-28H2,1,3-8H3/t33?,34?,35?,36-,38?,42?,43-,44-,45?/m1/s1.
What are the key properties of benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate?
benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate has a molecular weight of 693.97 g/mol, XLogP of 9.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate is sourced from PubChem (CID 163793266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).