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]-3,3,3-trifluoropropanamide

C34H45F3N2O4 — CID 122509535

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]-3,3,3-trifluoropropanamide
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(CNC(=O)CC(F)(F)F)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C34H45F3N2O4/c1-27(2)21-8-9-31(6)22(30(21,5)15-20(18-38)26(27)42)14-24(40)34(43)23-16-28(3,19-39-25(41)17-33(35,36)37)10-11-29(23,4)12-13-32(31,34)7/h14-15,21,23,43H,8-13,16-17,19H2,1-7H3,(H,39,41)/t21-,23+,28-,29+,30-,31+,32-,34+/m0/s1
InChIKeyPWMUMURVKGICFS-JRRSSXFJSA-N
MW602.74 g/mol
LogP6.39
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]-3,3,3-trifluoropropanamide

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]-3,3,3-trifluoropropanamide (PubChem CID 122509535) has the molecular formula C34H45F3N2O4 and a molecular weight of 602.74 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]-3,3,3-trifluoropropanamide.

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]-3,3,3-trifluoropropanamide
PubChem CID122509535
Molecular FormulaC34H45F3N2O4
Molecular Weight602.74 g/mol
Exact Mass602.33
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]-3,3,3-trifluoropropanamide
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(CNC(=O)CC(F)(F)F)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C34H45F3N2O4/c1-27(2)21-8-9-31(6)22(30(21,5)15-20(18-38)26(27)42)14-24(40)34(43)23-16-28(3,19-39-25(41)17-33(35,36)37)10-11-29(23,4)12-13-32(31,34)7/h14-15,21,23,43H,8-13,16-17,19H2,1-7H3,(H,39,41)/t21-,23+,28-,29+,30-,31+,32-,34+/m0/s1
InChIKeyPWMUMURVKGICFS-JRRSSXFJSA-N
XLogP6.39
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 56.39
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]-3,3,3-trifluoropropanamide with MolForge

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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]-3,3,3-trifluoropropanamide?
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]-3,3,3-trifluoropropanamide (CID 122509535) 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]-3,3,3-trifluoropropanamide.
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]-3,3,3-trifluoropropanamide?
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]-3,3,3-trifluoropropanamide 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)CC(F)(F)F)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]-3,3,3-trifluoropropanamide?
The InChIKey is PWMUMURVKGICFS-JRRSSXFJSA-N. The full InChI is InChI=1S/C34H45F3N2O4/c1-27(2)21-8-9-31(6)22(30(21,5)15-20(18-38)26(27)42)14-24(40)34(43)23-16-28(3,19-39-25(41)17-33(35,36)37)10-11-29(23,4)12-13-32(31,34)7/h14-15,21,23,43H,8-13,16-17,19H2,1-7H3,(H,39,41)/t21-,23+,28-,29+,30-,31+,32-,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]-3,3,3-trifluoropropanamide?
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]-3,3,3-trifluoropropanamide has a molecular weight of 602.74 g/mol, XLogP of 6.39, 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]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 122509535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).