N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide

C34H47FN2O4 — CID 122509564

IUPACN-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide
SMILESCN(C[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)C(=O)CF
InChIInChI=1S/C34H47FN2O4/c1-28(2)22-9-10-32(6)23(31(22,5)16-21(19-36)27(28)40)15-25(38)34(41)24-17-29(3,20-37(8)26(39)18-35)11-12-30(24,4)13-14-33(32,34)7/h15-16,22,24,41H,9-14,17-18,20H2,1-8H3/t22-,24+,29-,30+,31-,32+,33-,34+/m0/s1
InChIKeyAZTFKZMFPKSHOI-GMADQPGQSA-N
MW566.76 g/mol
LogP5.75
Rot. Bonds3

About N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide

N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide (PubChem CID 122509564) has the molecular formula C34H47FN2O4 and a molecular weight of 566.76 g/mol. Its IUPAC name is N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide
PubChem CID122509564
Molecular FormulaC34H47FN2O4
Molecular Weight566.76 g/mol
Exact Mass566.35
IUPAC NameN-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide
SMILESCN(C[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)C(=O)CF
InChIInChI=1S/C34H47FN2O4/c1-28(2)22-9-10-32(6)23(31(22,5)16-21(19-36)27(28)40)15-25(38)34(41)24-17-29(3,20-37(8)26(39)18-35)11-12-30(24,4)13-14-33(32,34)7/h15-16,22,24,41H,9-14,17-18,20H2,1-8H3/t22-,24+,29-,30+,31-,32+,33-,34+/m0/s1
InChIKeyAZTFKZMFPKSHOI-GMADQPGQSA-N
XLogP5.75
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.76
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide?
The IUPAC name of N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide (CID 122509564) is N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide.
What is the SMILES notation for N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide?
The canonical SMILES for N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide is CN(C[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)C(=O)CF.
What is the InChIKey of N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide?
The InChIKey is AZTFKZMFPKSHOI-GMADQPGQSA-N. The full InChI is InChI=1S/C34H47FN2O4/c1-28(2)22-9-10-32(6)23(31(22,5)16-21(19-36)27(28)40)15-25(38)34(41)24-17-29(3,20-37(8)26(39)18-35)11-12-30(24,4)13-14-33(32,34)7/h15-16,22,24,41H,9-14,17-18,20H2,1-8H3/t22-,24+,29-,30+,31-,32+,33-,34+/m0/s1.
What are the key properties of N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide?
N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide has a molecular weight of 566.76 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-2-fluoro-N-methylacetamide is sourced from PubChem (CID 122509564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).