(3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C28H35NO3 — CID 171357665

IUPAC(3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCc3cccc(C#N)c3)(CC1=O)C2
InChIInChI=1S/C28H35NO3/c1-25-12-8-22-26(2)10-5-11-27(3,21(26)9-13-28(22,18-25)15-23(25)30)24(31)32-17-20-7-4-6-19(14-20)16-29/h4,6-7,14,21-22H,5,8-13,15,17-18H2,1-3H3/t21-,22-,25-,26+,27+,28-/m0/s1
InChIKeyBVUIBBRYZUBXDZ-PUCDVXMCSA-N
MW433.59 g/mol
LogP5.97
Rot. Bonds3

About (3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

(3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 171357665) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is (3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID171357665
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name(3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCc3cccc(C#N)c3)(CC1=O)C2
InChIInChI=1S/C28H35NO3/c1-25-12-8-22-26(2)10-5-11-27(3,21(26)9-13-28(22,18-25)15-23(25)30)24(31)32-17-20-7-4-6-19(14-20)16-29/h4,6-7,14,21-22H,5,8-13,15,17-18H2,1-3H3/t21-,22-,25-,26+,27+,28-/m0/s1
InChIKeyBVUIBBRYZUBXDZ-PUCDVXMCSA-N
XLogP5.97
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 171357665) is (3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCc3cccc(C#N)c3)(CC1=O)C2.
What is the InChIKey of (3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is BVUIBBRYZUBXDZ-PUCDVXMCSA-N. The full InChI is InChI=1S/C28H35NO3/c1-25-12-8-22-26(2)10-5-11-27(3,21(26)9-13-28(22,18-25)15-23(25)30)24(31)32-17-20-7-4-6-19(14-20)16-29/h4,6-7,14,21-22H,5,8-13,15,17-18H2,1-3H3/t21-,22-,25-,26+,27+,28-/m0/s1.
What are the key properties of (3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
(3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 433.59 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 171357665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).