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

C31H41NO4 — CID 146506166

IUPAC(2S,4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CCC12
InChIInChI=1S/C31H41NO4/c1-26(2)21-8-9-30(6)22(29(21,5)15-18(17-32)24(26)34)14-20(33)23-19-16-28(4,25(35)36)11-10-27(19,3)12-13-31(23,30)7/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21?,23-,27+,28-,29-,30+,31+/m0/s1
InChIKeyAVAFUDKPSJHQEM-MOIMBKCBSA-N
MW491.67 g/mol
LogP6.29
Rot. Bonds1

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

(2S,4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid (PubChem CID 146506166) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is (2S,4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid
PubChem CID146506166
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC Name(2S,4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CCC12
InChIInChI=1S/C31H41NO4/c1-26(2)21-8-9-30(6)22(29(21,5)15-18(17-32)24(26)34)14-20(33)23-19-16-28(4,25(35)36)11-10-27(19,3)12-13-31(23,30)7/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21?,23-,27+,28-,29-,30+,31+/m0/s1
InChIKeyAVAFUDKPSJHQEM-MOIMBKCBSA-N
XLogP6.29
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid
CID 86712388
(4aR,6aS,6bR,8aS,11S,12aS,14bS)-11-amino-4,4,6a,6b,8a,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 146506119
methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate
CID 146506400
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-hydroxy-4,4,6a,6b,14b-pentamethyl-3,13-dioxospiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-2-carbonitrile
CID 166950425
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,14b-pentamethyl-3,13-dioxospiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-2-carbonitrile
CID 166950434
(6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2,8a-dicarbonitrile
CID 70171176
2-[(4aR,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 58456495
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoic acid
CID 67434522
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 67433918
(4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid;(4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-N,2,2,6a,6b,9,9,12a-octamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
CID 160974801
5-[(2S,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
CID 162698784
(4aR,6aS,6aS,6bR,8aR,14bS)-8a-ethyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 144797081

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid?
The IUPAC name of (2S,4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid (CID 146506166) is (2S,4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid.
What is the SMILES notation for (2S,4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid?
The canonical SMILES for (2S,4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid is CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CCC12.
What is the InChIKey of (2S,4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid?
The InChIKey is AVAFUDKPSJHQEM-MOIMBKCBSA-N. The full InChI is InChI=1S/C31H41NO4/c1-26(2)21-8-9-30(6)22(29(21,5)15-18(17-32)24(26)34)14-20(33)23-19-16-28(4,25(35)36)11-10-27(19,3)12-13-31(23,30)7/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21?,23-,27+,28-,29-,30+,31+/m0/s1.
What are the key properties of (2S,4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid?
(2S,4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid has a molecular weight of 491.67 g/mol, XLogP of 6.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid is sourced from PubChem (CID 146506166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).