(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide

C36H52N2O4 — CID 73387680

IUPAC(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCC(C)(C)CNC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(O)[C@@H]2C1
InChIInChI=1S/C36H52N2O4/c1-29(2,3)21-38-28(41)32(7)14-13-31(6)15-16-35(10)34(9)12-11-23-30(4,5)27(40)22(20-37)18-33(23,8)24(34)17-26(39)36(35,42)25(31)19-32/h17-18,23,25,42H,11-16,19,21H2,1-10H3,(H,38,41)/t23-,25+,31+,32-,33-,34+,35-,36+/m0/s1
InChIKeyFBAQNEPOOFMZAU-KGKKUKMTSA-N
MW576.82 g/mol
LogP6.48
Rot. Bonds2

About (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide

(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (PubChem CID 73387680) has the molecular formula C36H52N2O4 and a molecular weight of 576.82 g/mol. Its IUPAC name is (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
PubChem CID73387680
Molecular FormulaC36H52N2O4
Molecular Weight576.82 g/mol
Exact Mass576.39
IUPAC Name(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCC(C)(C)CNC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(O)[C@@H]2C1
InChIInChI=1S/C36H52N2O4/c1-29(2,3)21-38-28(41)32(7)14-13-31(6)15-16-35(10)34(9)12-11-23-30(4,5)27(40)22(20-37)18-33(23,8)24(34)17-26(39)36(35,42)25(31)19-32/h17-18,23,25,42H,11-16,19,21H2,1-10H3,(H,38,41)/t23-,25+,31+,32-,33-,34+,35-,36+/m0/s1
InChIKeyFBAQNEPOOFMZAU-KGKKUKMTSA-N
XLogP6.48
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The IUPAC name of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (CID 73387680) is (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is CC(C)(C)CNC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(O)[C@@H]2C1.
What is the InChIKey of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The InChIKey is FBAQNEPOOFMZAU-KGKKUKMTSA-N. The full InChI is InChI=1S/C36H52N2O4/c1-29(2,3)21-38-28(41)32(7)14-13-31(6)15-16-35(10)34(9)12-11-23-30(4,5)27(40)22(20-37)18-33(23,8)24(34)17-26(39)36(35,42)25(31)19-32/h17-18,23,25,42H,11-16,19,21H2,1-10H3,(H,38,41)/t23-,25+,31+,32-,33-,34+,35-,36+/m0/s1.
What are the key properties of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide has a molecular weight of 576.82 g/mol, XLogP of 6.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-N-(2,2-dimethylpropyl)-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 73387680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).