(4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

C32H41N3O4 — CID 126733198

IUPAC(4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESCc1noc([C@]23CCC(C)(C)CC2C2C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)[C@@](C)(O)C5CC[C@@]4(C)[C@]2(C)CC3)n1
InChIInChI=1S/C32H41N3O4/c1-18-34-26(39-35-18)32-12-10-27(2,3)16-20(32)24-21(36)14-23-28(4)15-19(17-33)25(37)31(7,38)22(28)8-9-29(23,5)30(24,6)11-13-32/h14-15,20,22,24,38H,8-13,16H2,1-7H3/t20?,22?,24?,28-,29+,30+,31-,32-/m0/s1
InChIKeyWVNUUJBWFGJDRG-AHZOENRASA-N
MW531.70 g/mol
LogP5.57
Rot. Bonds1

About (4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

(4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (PubChem CID 126733198) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is (4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.

Molecular Properties

Compound Name(4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
PubChem CID126733198
Molecular FormulaC32H41N3O4
Molecular Weight531.70 g/mol
Exact Mass531.31
IUPAC Name(4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESCc1noc([C@]23CCC(C)(C)CC2C2C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)[C@@](C)(O)C5CC[C@@]4(C)[C@]2(C)CC3)n1
InChIInChI=1S/C32H41N3O4/c1-18-34-26(39-35-18)32-12-10-27(2,3)16-20(32)24-21(36)14-23-28(4)15-19(17-33)25(37)31(7,38)22(28)8-9-29(23,5)30(24,6)11-13-32/h14-15,20,22,24,38H,8-13,16H2,1-7H3/t20?,22?,24?,28-,29+,30+,31-,32-/m0/s1
InChIKeyWVNUUJBWFGJDRG-AHZOENRASA-N
XLogP5.57
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile with MolForge

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Related Compounds

(4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 66546934
[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-yl] acetate
CID 166950371
N-[(4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-11-cyano-9-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2-difluoropropanamide
CID 126733259
(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
(6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(5-propyl-1,3,4-oxadiazol-2-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 139452833
(4aR,6aS,8aS,12aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(5-propyl-1,3,4-oxadiazol-2-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 130370602
N-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-yl]cyclopropanecarboxamide
CID 162698734
(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
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-6a,6b,11,11,14b-pentamethyl-3,13-dioxo-8a-(pyrrolidin-1-ylmethyl)spiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-4,1'-cyclopropane]-2-carbonitrile
CID 162698721
3-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-yl]-N-ethylpropanamide
CID 158082739
(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

Frequently Asked Questions

What is the IUPAC name of (4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The IUPAC name of (4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (CID 126733198) is (4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.
What is the SMILES notation for (4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The canonical SMILES for (4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is Cc1noc([C@]23CCC(C)(C)CC2C2C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)[C@@](C)(O)C5CC[C@@]4(C)[C@]2(C)CC3)n1.
What is the InChIKey of (4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The InChIKey is WVNUUJBWFGJDRG-AHZOENRASA-N. The full InChI is InChI=1S/C32H41N3O4/c1-18-34-26(39-35-18)32-12-10-27(2,3)16-20(32)24-21(36)14-23-28(4)15-19(17-33)25(37)31(7,38)22(28)8-9-29(23,5)30(24,6)11-13-32/h14-15,20,22,24,38H,8-13,16H2,1-7H3/t20?,22?,24?,28-,29+,30+,31-,32-/m0/s1.
What are the key properties of (4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
(4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile has a molecular weight of 531.70 g/mol, XLogP of 5.57, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6aS,6bR,8aS,14bS)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is sourced from PubChem (CID 126733198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).