methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate

C32H42FNO4 — CID 162698768

IUPACmethyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@]4(F)[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H42FNO4/c1-26(2)12-14-31(25(37)38-9)15-13-30(7)29(6)11-10-20-27(3,4)24(36)19(34-8)17-28(20,5)21(29)16-23(35)32(30,33)22(31)18-26/h16-17,20,22H,10-15,18H2,1-7,9H3/t20-,22+,28-,29+,30-,31-,32+/m0/s1
InChIKeyNMMIASFENNCAAD-MVNVTDFTSA-N
MW523.69 g/mol
LogP6.82
Rot. Bonds1

About methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate

methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate (PubChem CID 162698768) has the molecular formula C32H42FNO4 and a molecular weight of 523.69 g/mol. Its IUPAC name is methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate
PubChem CID162698768
Molecular FormulaC32H42FNO4
Molecular Weight523.69 g/mol
Exact Mass523.31
IUPAC Namemethyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@]4(F)[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H42FNO4/c1-26(2)12-14-31(25(37)38-9)15-13-30(7)29(6)11-10-20-27(3,4)24(36)19(34-8)17-28(20,5)21(29)16-23(35)32(30,33)22(31)18-26/h16-17,20,22H,10-15,18H2,1-7,9H3/t20-,22+,28-,29+,30-,31-,32+/m0/s1
InChIKeyNMMIASFENNCAAD-MVNVTDFTSA-N
XLogP6.82
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.69
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate 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 methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate (CID 162698768) is methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@]4(F)[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate?
The InChIKey is NMMIASFENNCAAD-MVNVTDFTSA-N. The full InChI is InChI=1S/C32H42FNO4/c1-26(2)12-14-31(25(37)38-9)15-13-30(7)29(6)11-10-20-27(3,4)24(36)19(34-8)17-28(20,5)21(29)16-23(35)32(30,33)22(31)18-26/h16-17,20,22H,10-15,18H2,1-7,9H3/t20-,22+,28-,29+,30-,31-,32+/m0/s1.
What are the key properties of methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate?
methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate has a molecular weight of 523.69 g/mol, XLogP of 6.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aS,6bR,8aR,12aR,14aS,14bR)-14a-fluoro-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 162698768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).