4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile

C31H41N3O2S — CID 143880617

IUPAC4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile
SMILESCc1nnc(C23CCC4C(C(=O)CC5C6(C)C=C(C#N)C(=O)C(C)C6CCC45C)C2CC(C)(C)CC3)s1
InChIInChI=1S/C31H41N3O2S/c1-17-20-7-9-29(5)21-8-10-31(27-34-33-18(2)37-27)12-11-28(3,4)15-22(31)25(21)23(35)13-24(29)30(20,6)14-19(16-32)26(17)36/h14,17,20-22,24-25H,7-13,15H2,1-6H3
InChIKeyHIDAECRJZHKUQJ-UHFFFAOYSA-N
MW519.76 g/mol
LogP6.62
Rot. Bonds1

About 4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile

4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile (PubChem CID 143880617) has the molecular formula C31H41N3O2S and a molecular weight of 519.76 g/mol. Its IUPAC name is 4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile.

Molecular Properties

Compound Name4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile
PubChem CID143880617
Molecular FormulaC31H41N3O2S
Molecular Weight519.76 g/mol
Exact Mass519.29
IUPAC Name4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile
SMILESCc1nnc(C23CCC4C(C(=O)CC5C6(C)C=C(C#N)C(=O)C(C)C6CCC45C)C2CC(C)(C)CC3)s1
InChIInChI=1S/C31H41N3O2S/c1-17-20-7-9-29(5)21-8-10-31(27-34-33-18(2)37-27)12-11-28(3,4)15-22(31)25(21)23(35)13-24(29)30(20,6)14-19(16-32)26(17)36/h14,17,20-22,24-25H,7-13,15H2,1-6H3
InChIKeyHIDAECRJZHKUQJ-UHFFFAOYSA-N
XLogP6.62
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.76
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile?
The IUPAC name of 4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile (CID 143880617) is 4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile.
What is the SMILES notation for 4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile?
The canonical SMILES for 4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile is Cc1nnc(C23CCC4C(C(=O)CC5C6(C)C=C(C#N)C(=O)C(C)C6CCC45C)C2CC(C)(C)CC3)s1.
What is the InChIKey of 4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile?
The InChIKey is HIDAECRJZHKUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O2S/c1-17-20-7-9-29(5)21-8-10-31(27-34-33-18(2)37-27)12-11-28(3,4)15-22(31)25(21)23(35)13-24(29)30(20,6)14-19(16-32)26(17)36/h14,17,20-22,24-25H,7-13,15H2,1-6H3.
What are the key properties of 4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile?
4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile has a molecular weight of 519.76 g/mol, XLogP of 6.62, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile is sourced from PubChem (CID 143880617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).