(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

C32H45NO3S — CID 156875037

IUPAC(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESCS(=O)C[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H45NO3S/c1-27(2)11-13-32(19-37(8)36)14-12-31(7)25(21(32)17-27)22(34)15-24-29(5)16-20(18-33)26(35)28(3,4)23(29)9-10-30(24,31)6/h15-16,21,23,25H,9-14,17,19H2,1-8H3/t21-,23-,25-,29-,30+,31+,32+,37?/m0/s1
InChIKeyLUFQPSJLRUTRGH-BYQRHHLWSA-N
MW523.78 g/mol
LogP6.58
Rot. Bonds2

About (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (PubChem CID 156875037) has the molecular formula C32H45NO3S and a molecular weight of 523.78 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
PubChem CID156875037
Molecular FormulaC32H45NO3S
Molecular Weight523.78 g/mol
Exact Mass523.31
IUPAC Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESCS(=O)C[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H45NO3S/c1-27(2)11-13-32(19-37(8)36)14-12-31(7)25(21(32)17-27)22(34)15-24-29(5)16-20(18-33)26(35)28(3,4)23(29)9-10-30(24,31)6/h15-16,21,23,25H,9-14,17,19H2,1-8H3/t21-,23-,25-,29-,30+,31+,32+,37?/m0/s1
InChIKeyLUFQPSJLRUTRGH-BYQRHHLWSA-N
XLogP6.58
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.78
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile with MolForge

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Related Compounds

(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
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]acetic acid
CID 67433918
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-methylsulfinyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 146506155
(6aS,6bR,8aR,14bS)-8a-(3-hydroxypropyl)-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 166848862
(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
methyl 3-[(4aR,6aR,6bS,8aR,12aS,14bR)-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]propanoate
CID 170093272
N-[[(4aS,6aR,6bS,12aS,14aR)-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]methyl]-N-methanimidoylmethanimidamide
CID 156517056
(4aR,6aS,6aS,6bR,8aS,14bS)-8a-isocyanato-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 134527076
(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
tert-butyl 3-(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)propanoate
CID 123555810
(6aR,6aS,6bR,8aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-[3-(3-oxocyclopentyl)propyl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 167108832

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (CID 156875037) is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is CS(=O)C[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The InChIKey is LUFQPSJLRUTRGH-BYQRHHLWSA-N. The full InChI is InChI=1S/C32H45NO3S/c1-27(2)11-13-32(19-37(8)36)14-12-31(7)25(21(32)17-27)22(34)15-24-29(5)16-20(18-33)26(35)28(3,4)23(29)9-10-30(24,31)6/h15-16,21,23,25H,9-14,17,19H2,1-8H3/t21-,23-,25-,29-,30+,31+,32+,37?/m0/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile has a molecular weight of 523.78 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is sourced from PubChem (CID 156875037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).