(4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione

C32H42FNO3 — CID 163440394

IUPAC(4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@]4(F)[C@@H]5CC(C)(C)CC[C@]5(C(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H42FNO3/c1-19(35)31-14-12-26(2,3)18-23(31)32(33)24(36)16-22-28(6)17-20(34-9)25(37)27(4,5)21(28)10-11-29(22,7)30(32,8)13-15-31/h16-17,21,23H,10-15,18H2,1-8H3/t21-,23+,28-,29+,30-,31+,32+/m0/s1
InChIKeyKFGRQLXSPUSHDG-DVOPTJCQSA-N
MW507.69 g/mol
LogP7.24
Rot. Bonds1

About (4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione

(4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione (PubChem CID 163440394) has the molecular formula C32H42FNO3 and a molecular weight of 507.69 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione
PubChem CID163440394
Molecular FormulaC32H42FNO3
Molecular Weight507.69 g/mol
Exact Mass507.31
IUPAC Name(4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@]4(F)[C@@H]5CC(C)(C)CC[C@]5(C(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H42FNO3/c1-19(35)31-14-12-26(2,3)18-23(31)32(33)24(36)16-22-28(6)17-20(34-9)25(37)27(4,5)21(28)10-11-29(22,7)30(32,8)13-15-31/h16-17,21,23H,10-15,18H2,1-8H3/t21-,23+,28-,29+,30-,31+,32+/m0/s1
InChIKeyKFGRQLXSPUSHDG-DVOPTJCQSA-N
XLogP7.24
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.69
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione with MolForge

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Related Compounds

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
(1S,4S,5R,8R,13R,17S,18R)-23-butyl-11-isocyano-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosa-11,14-diene-10,16-dione;methane
CID 160858215
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157197220
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203289
methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane
CID 159266665
N-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2,2-trifluoroacetamide
CID 123382653
8a-(4-acetylimidazole-1-carbonyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 161180286
(4aR,6aR,6aS,6bR,12aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,6a,7,8,8a,9,10,12,12a-decahydro-4aH-picene-3,13-dione
CID 160618122
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-isocyanato-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203254
CID 140592345
CID 140592345
(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N,N,2,2,6a,6b,9,9,12a-nonamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide;(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
CID 161005283
1-[(4aS,6aR,6bS,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-3-ethylurea
CID 123246412

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione?
The IUPAC name of (4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione (CID 163440394) is (4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione.
What is the SMILES notation for (4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione?
The canonical SMILES for (4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@]4(F)[C@@H]5CC(C)(C)CC[C@]5(C(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione?
The InChIKey is KFGRQLXSPUSHDG-DVOPTJCQSA-N. The full InChI is InChI=1S/C32H42FNO3/c1-19(35)31-14-12-26(2,3)18-23(31)32(33)24(36)16-22-28(6)17-20(34-9)25(37)27(4,5)21(28)10-11-29(22,7)30(32,8)13-15-31/h16-17,21,23H,10-15,18H2,1-8H3/t21-,23+,28-,29+,30-,31+,32+/m0/s1.
What are the key properties of (4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione?
(4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione has a molecular weight of 507.69 g/mol, XLogP of 7.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bS,8aS,12aR,14bR)-8a-acetyl-6a-fluoro-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-3,13-dione is sourced from PubChem (CID 163440394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).