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-fluoroacetamide

C33H45FN2O4 — CID 122509546

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-fluoroacetamide
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(CNC(=O)CF)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C33H45FN2O4/c1-27(2)21-8-9-31(6)22(30(21,5)15-20(18-35)26(27)39)14-24(37)33(40)23-16-28(3,19-36-25(38)17-34)10-11-29(23,4)12-13-32(31,33)7/h14-15,21,23,40H,8-13,16-17,19H2,1-7H3,(H,36,38)/t21-,23+,28-,29+,30-,31+,32-,33+/m0/s1
InChIKeyDOKGSTVZDKFOAQ-POHJKEBKSA-N
MW552.73 g/mol
LogP5.41
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-fluoroacetamide

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-fluoroacetamide (PubChem CID 122509546) has the molecular formula C33H45FN2O4 and a molecular weight of 552.73 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-fluoroacetamide.

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-fluoroacetamide
PubChem CID122509546
Molecular FormulaC33H45FN2O4
Molecular Weight552.73 g/mol
Exact Mass552.34
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-fluoroacetamide
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(CNC(=O)CF)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C33H45FN2O4/c1-27(2)21-8-9-31(6)22(30(21,5)15-20(18-35)26(27)39)14-24(37)33(40)23-16-28(3,19-36-25(38)17-34)10-11-29(23,4)12-13-32(31,33)7/h14-15,21,23,40H,8-13,16-17,19H2,1-7H3,(H,36,38)/t21-,23+,28-,29+,30-,31+,32-,33+/m0/s1
InChIKeyDOKGSTVZDKFOAQ-POHJKEBKSA-N
XLogP5.41
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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-fluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-fluoroacetamide?
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-fluoroacetamide (CID 122509546) 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-fluoroacetamide.
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-fluoroacetamide?
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-fluoroacetamide is CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(CNC(=O)CF)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
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-fluoroacetamide?
The InChIKey is DOKGSTVZDKFOAQ-POHJKEBKSA-N. The full InChI is InChI=1S/C33H45FN2O4/c1-27(2)21-8-9-31(6)22(30(21,5)15-20(18-35)26(27)39)14-24(37)33(40)23-16-28(3,19-36-25(38)17-34)10-11-29(23,4)12-13-32(31,33)7/h14-15,21,23,40H,8-13,16-17,19H2,1-7H3,(H,36,38)/t21-,23+,28-,29+,30-,31+,32-,33+/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-fluoroacetamide?
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-fluoroacetamide has a molecular weight of 552.73 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 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-fluoroacetamide is sourced from PubChem (CID 122509546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).