(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

C35H47N3O3 — CID 139452833

IUPAC(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
SMILESCCCc1nnc([C@]23CCC(C)(C)CC2C2C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)o1
InChIInChI=1S/C35H47N3O3/c1-9-10-26-37-38-29(41-26)35-15-13-30(2,3)19-22(35)27-23(39)17-25-32(6)18-21(20-36)28(40)31(4,5)24(32)11-12-33(25,7)34(27,8)14-16-35/h17-18,22,24,27H,9-16,19H2,1-8H3/t22?,24?,27?,32-,33+,34+,35-/m0/s1
InChIKeyCTHIMRUUZMVNKE-QKISBNKLSA-N
MW557.78 g/mol
LogP7.49
Rot. Bonds3

About (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

(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 (PubChem CID 139452833) has the molecular formula C35H47N3O3 and a molecular weight of 557.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139452833
Molecular FormulaC35H47N3O3
Molecular Weight557.78 g/mol
Exact Mass557.36
IUPAC Name(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
SMILESCCCc1nnc([C@]23CCC(C)(C)CC2C2C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)o1
InChIInChI=1S/C35H47N3O3/c1-9-10-26-37-38-29(41-26)35-15-13-30(2,3)19-22(35)27-23(39)17-25-32(6)18-21(20-36)28(40)31(4,5)24(32)11-12-33(25,7)34(27,8)14-16-35/h17-18,22,24,27H,9-16,19H2,1-8H3/t22?,24?,27?,32-,33+,34+,35-/m0/s1
InChIKeyCTHIMRUUZMVNKE-QKISBNKLSA-N
XLogP7.49
TPSA96.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
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
1-(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)-3-ethylurea
CID 77232605
1-[(4aS,6aR,6bS,8aR,12aS,14aR,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]-3-ethylurea
CID 66772975
butyl (4aS,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-decahydropicene-4a-carboxylate
CID 101159559
ethyl 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-carboxylate
CID 74982043

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCc1nnc([C@]23CCC(C)(C)CC2C2C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)o1.
What is the InChIKey of (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?
The InChIKey is CTHIMRUUZMVNKE-QKISBNKLSA-N. The full InChI is InChI=1S/C35H47N3O3/c1-9-10-26-37-38-29(41-26)35-15-13-30(2,3)19-22(35)27-23(39)17-25-32(6)18-21(20-36)28(40)31(4,5)24(32)11-12-33(25,7)34(27,8)14-16-35/h17-18,22,24,27H,9-16,19H2,1-8H3/t22?,24?,27?,32-,33+,34+,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 557.78 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139452833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).