(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide

C37H52N2O3 — CID 122179418

IUPAC(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NC3CCCCC3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H52N2O3/c1-32(2)15-17-37(31(42)39-24-11-9-8-10-12-24)18-16-36(7)29(25(37)21-32)26(40)19-28-34(5)20-23(22-38)30(41)33(3,4)27(34)13-14-35(28,36)6/h19-20,24-25,27,29H,8-18,21H2,1-7H3,(H,39,42)/t25-,27-,29-,34-,35+,36+,37-/m0/s1
InChIKeyINAGXBXHTYAGHE-INFDGNIISA-N
MW572.83 g/mol
LogP7.65
Rot. Bonds2

About (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide

(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide (PubChem CID 122179418) has the molecular formula C37H52N2O3 and a molecular weight of 572.83 g/mol. Its IUPAC name is (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide.

Molecular Properties

Compound Name(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
PubChem CID122179418
Molecular FormulaC37H52N2O3
Molecular Weight572.83 g/mol
Exact Mass572.40
IUPAC Name(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NC3CCCCC3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H52N2O3/c1-32(2)15-17-37(31(42)39-24-11-9-8-10-12-24)18-16-36(7)29(25(37)21-32)26(40)19-28-34(5)20-23(22-38)30(41)33(3,4)27(34)13-14-35(28,36)6/h19-20,24-25,27,29H,8-18,21H2,1-7H3,(H,39,42)/t25-,27-,29-,34-,35+,36+,37-/m0/s1
InChIKeyINAGXBXHTYAGHE-INFDGNIISA-N
XLogP7.65
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?
The IUPAC name of (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide (CID 122179418) is (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide.
What is the SMILES notation for (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?
The canonical SMILES for (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide is CC1(C)CC[C@]2(C(=O)NC3CCCCC3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?
The InChIKey is INAGXBXHTYAGHE-INFDGNIISA-N. The full InChI is InChI=1S/C37H52N2O3/c1-32(2)15-17-37(31(42)39-24-11-9-8-10-12-24)18-16-36(7)29(25(37)21-32)26(40)19-28-34(5)20-23(22-38)30(41)33(3,4)27(34)13-14-35(28,36)6/h19-20,24-25,27,29H,8-18,21H2,1-7H3,(H,39,42)/t25-,27-,29-,34-,35+,36+,37-/m0/s1.
What are the key properties of (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide?
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide has a molecular weight of 572.83 g/mol, XLogP of 7.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-cyclohexyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide is sourced from PubChem (CID 122179418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).