[(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate

C32H42N2O3 — CID 129067331

IUPAC[(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C#N)CC[C@]5(C)CC[C@]34C)C2=CC1=O
InChIInChI=1S/C32H42N2O3/c1-8-34-27(36)37-26-20(2)21-9-10-24-30(5,22(21)17-23(26)35)14-16-32(7)25-18-28(3,19-33)11-12-29(25,4)13-15-31(24,32)6/h9-10,17,25H,8,11-16,18H2,1-7H3,(H,34,36)/t25-,28-,29-,30+,31-,32+/m1/s1
InChIKeyQDJSZYXICHVZKS-JSJVQHDDSA-N
MW502.70 g/mol
LogP7.32
Rot. Bonds2

About [(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate

[(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate (PubChem CID 129067331) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is [(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate
PubChem CID129067331
Molecular FormulaC32H42N2O3
Molecular Weight502.70 g/mol
Exact Mass502.32
IUPAC Name[(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C#N)CC[C@]5(C)CC[C@]34C)C2=CC1=O
InChIInChI=1S/C32H42N2O3/c1-8-34-27(36)37-26-20(2)21-9-10-24-30(5,22(21)17-23(26)35)14-16-32(7)25-18-28(3,19-33)11-12-29(25,4)13-15-31(24,32)6/h9-10,17,25H,8,11-16,18H2,1-7H3,(H,34,36)/t25-,28-,29-,30+,31-,32+/m1/s1
InChIKeyQDJSZYXICHVZKS-JSJVQHDDSA-N
XLogP7.32
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate?
The IUPAC name of [(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate (CID 129067331) is [(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate.
What is the SMILES notation for [(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate?
The canonical SMILES for [(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate is CCNC(=O)OC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C#N)CC[C@]5(C)CC[C@]34C)C2=CC1=O.
What is the InChIKey of [(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate?
The InChIKey is QDJSZYXICHVZKS-JSJVQHDDSA-N. The full InChI is InChI=1S/C32H42N2O3/c1-8-34-27(36)37-26-20(2)21-9-10-24-30(5,22(21)17-23(26)35)14-16-32(7)25-18-28(3,19-33)11-12-29(25,4)13-15-31(24,32)6/h9-10,17,25H,8,11-16,18H2,1-7H3,(H,34,36)/t25-,28-,29-,30+,31-,32+/m1/s1.
What are the key properties of [(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate?
[(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate has a molecular weight of 502.70 g/mol, XLogP of 7.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,6bS,8aS,11R,12aR,14aR)-11-cyano-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] N-ethylcarbamate is sourced from PubChem (CID 129067331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).