phenyl 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]-N-methylcarbamate

C39H50N2O5 — CID 140635637

IUPACphenyl 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]-N-methylcarbamate
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)Oc1ccccc1
InChIInChI=1S/C39H50N2O5/c1-33(2)27-14-15-37(6)28(36(27,5)21-25(23-40)31(33)43)20-30(42)39(45)29-22-34(3,16-17-35(29,4)18-19-38(37,39)7)24-41(8)32(44)46-26-12-10-9-11-13-26/h9-13,20-21,27,29,45H,14-19,22,24H2,1-8H3/t27-,29+,34-,35+,36-,37+,38-,39+/m0/s1
InChIKeyXVNYCAMHLHISRK-WSLGGMOASA-N
MW626.84 g/mol
LogP7.45
Rot. Bonds3

About phenyl 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]-N-methylcarbamate

phenyl 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]-N-methylcarbamate (PubChem CID 140635637) has the molecular formula C39H50N2O5 and a molecular weight of 626.84 g/mol. Its IUPAC name is phenyl 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]-N-methylcarbamate.

Molecular Properties

Compound Namephenyl 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]-N-methylcarbamate
PubChem CID140635637
Molecular FormulaC39H50N2O5
Molecular Weight626.84 g/mol
Exact Mass626.37
IUPAC Namephenyl 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]-N-methylcarbamate
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)Oc1ccccc1
InChIInChI=1S/C39H50N2O5/c1-33(2)27-14-15-37(6)28(36(27,5)21-25(23-40)31(33)43)20-30(42)39(45)29-22-34(3,16-17-35(29,4)18-19-38(37,39)7)24-41(8)32(44)46-26-12-10-9-11-13-26/h9-13,20-21,27,29,45H,14-19,22,24H2,1-8H3/t27-,29+,34-,35+,36-,37+,38-,39+/m0/s1
InChIKeyXVNYCAMHLHISRK-WSLGGMOASA-N
XLogP7.45
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze phenyl 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]-N-methylcarbamate 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 phenyl 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]-N-methylcarbamate?
The IUPAC name of phenyl 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]-N-methylcarbamate (CID 140635637) is phenyl 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]-N-methylcarbamate.
What is the SMILES notation for phenyl 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]-N-methylcarbamate?
The canonical SMILES for phenyl 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]-N-methylcarbamate 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)Oc1ccccc1.
What is the InChIKey of phenyl 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]-N-methylcarbamate?
The InChIKey is XVNYCAMHLHISRK-WSLGGMOASA-N. The full InChI is InChI=1S/C39H50N2O5/c1-33(2)27-14-15-37(6)28(36(27,5)21-25(23-40)31(33)43)20-30(42)39(45)29-22-34(3,16-17-35(29,4)18-19-38(37,39)7)24-41(8)32(44)46-26-12-10-9-11-13-26/h9-13,20-21,27,29,45H,14-19,22,24H2,1-8H3/t27-,29+,34-,35+,36-,37+,38-,39+/m0/s1.
What are the key properties of phenyl 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]-N-methylcarbamate?
phenyl 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]-N-methylcarbamate has a molecular weight of 626.84 g/mol, XLogP of 7.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 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]-N-methylcarbamate is sourced from PubChem (CID 140635637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).