(4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile

C36H50N2O3 — CID 66546195

IUPAC(4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(CCC(=O)N5CCCC5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C36H50N2O3/c1-23-25-9-11-34(5)28(33(25,4)20-24(22-37)31(23)41)19-27(39)30-26-21-32(2,3)13-15-36(26,16-14-35(30,34)6)12-10-29(40)38-17-7-8-18-38/h19-20,23,25-26,30H,7-18,21H2,1-6H3/t23-,25-,26?,30?,33-,34+,35+,36+/m0/s1
InChIKeyFBLXIEZPDZMVDM-RNULIVFQSA-N
MW558.81 g/mol
LogP7.22
Rot. Bonds3

About (4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile

(4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile (PubChem CID 66546195) has the molecular formula C36H50N2O3 and a molecular weight of 558.81 g/mol. Its IUPAC name is (4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile.

Molecular Properties

Compound Name(4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
PubChem CID66546195
Molecular FormulaC36H50N2O3
Molecular Weight558.81 g/mol
Exact Mass558.38
IUPAC Name(4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(CCC(=O)N5CCCC5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C36H50N2O3/c1-23-25-9-11-34(5)28(33(25,4)20-24(22-37)31(23)41)19-27(39)30-26-21-32(2,3)13-15-36(26,16-14-35(30,34)6)12-10-29(40)38-17-7-8-18-38/h19-20,23,25-26,30H,7-18,21H2,1-6H3/t23-,25-,26?,30?,33-,34+,35+,36+/m0/s1
InChIKeyFBLXIEZPDZMVDM-RNULIVFQSA-N
XLogP7.22
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile?
The IUPAC name of (4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile (CID 66546195) is (4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile.
What is the SMILES notation for (4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile?
The canonical SMILES for (4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(CCC(=O)N5CCCC5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile?
The InChIKey is FBLXIEZPDZMVDM-RNULIVFQSA-N. The full InChI is InChI=1S/C36H50N2O3/c1-23-25-9-11-34(5)28(33(25,4)20-24(22-37)31(23)41)19-27(39)30-26-21-32(2,3)13-15-36(26,16-14-35(30,34)6)12-10-29(40)38-17-7-8-18-38/h19-20,23,25-26,30H,7-18,21H2,1-6H3/t23-,25-,26?,30?,33-,34+,35+,36+/m0/s1.
What are the key properties of (4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile?
(4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile has a molecular weight of 558.81 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile is sourced from PubChem (CID 66546195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).