(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile

C33H44N2O3 — CID 146506185

IUPAC(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5C[C@@H](N6CCCC6=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C33H44N2O3/c1-29(2)24-10-12-32(5)25(31(24,4)18-20(19-34)28(29)38)17-23(36)27-22-16-21(35-15-7-8-26(35)37)9-11-30(22,3)13-14-33(27,32)6/h17-18,21-22,24,27H,7-16H2,1-6H3/t21-,22-,24-,27-,30+,31-,32+,33+/m0/s1
InChIKeyVBIMUXLOGGWCHT-XRKCDIJTSA-N
MW516.73 g/mol
LogP6.19
Rot. Bonds1

About (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile

(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile (PubChem CID 146506185) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile
PubChem CID146506185
Molecular FormulaC33H44N2O3
Molecular Weight516.73 g/mol
Exact Mass516.34
IUPAC Name(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5C[C@@H](N6CCCC6=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C33H44N2O3/c1-29(2)24-10-12-32(5)25(31(24,4)18-20(19-34)28(29)38)17-23(36)27-22-16-21(35-15-7-8-26(35)37)9-11-30(22,3)13-14-33(27,32)6/h17-18,21-22,24,27H,7-16H2,1-6H3/t21-,22-,24-,27-,30+,31-,32+,33+/m0/s1
InChIKeyVBIMUXLOGGWCHT-XRKCDIJTSA-N
XLogP6.19
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile?
The IUPAC name of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile (CID 146506185) is (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5C[C@@H](N6CCCC6=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile?
The InChIKey is VBIMUXLOGGWCHT-XRKCDIJTSA-N. The full InChI is InChI=1S/C33H44N2O3/c1-29(2)24-10-12-32(5)25(31(24,4)18-20(19-34)28(29)38)17-23(36)27-22-16-21(35-15-7-8-26(35)37)9-11-30(22,3)13-14-33(27,32)6/h17-18,21-22,24,27H,7-16H2,1-6H3/t21-,22-,24-,27-,30+,31-,32+,33+/m0/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aS,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile?
(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile has a molecular weight of 516.73 g/mol, XLogP of 6.19, 1 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,11S,12aS,14bS)-4,4,6a,6b,8a,14b-hexamethyl-3,13-dioxo-11-(2-oxopyrrolidin-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile is sourced from PubChem (CID 146506185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).