(6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione

C33H49NO4S — CID 58456548

IUPAC(6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
SMILES[C-]#[N+]C1=C[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC(=O)[C@@H]2[C@@H]4CC(C)(C)CC[C@]4(CCS(C)(=O)=O)CC[C@]23C)C(C)(C)C1=O
InChIInChI=1S/C33H49NO4S/c1-28(2)12-14-33(16-17-39(9,37)38)15-13-32(7)26(21(33)19-28)23(35)18-25-30(5)20-22(34-8)27(36)29(3,4)24(30)10-11-31(25,32)6/h20-21,24-26H,10-19H2,1-7,9H3/t21-,24?,25+,26-,30-,31+,32+,33+/m0/s1
InChIKeyGVSAZTQDWAARIW-WQXKFHIZSA-N
MW555.83 g/mol
LogP7.07
Rot. Bonds3

About (6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione

(6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione (PubChem CID 58456548) has the molecular formula C33H49NO4S and a molecular weight of 555.83 g/mol. Its IUPAC name is (6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione.

Molecular Properties

Compound Name(6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
PubChem CID58456548
Molecular FormulaC33H49NO4S
Molecular Weight555.83 g/mol
Exact Mass555.34
IUPAC Name(6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
SMILES[C-]#[N+]C1=C[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC(=O)[C@@H]2[C@@H]4CC(C)(C)CC[C@]4(CCS(C)(=O)=O)CC[C@]23C)C(C)(C)C1=O
InChIInChI=1S/C33H49NO4S/c1-28(2)12-14-33(16-17-39(9,37)38)15-13-32(7)26(21(33)19-28)23(35)18-25-30(5)20-22(34-8)27(36)29(3,4)24(30)10-11-31(25,32)6/h20-21,24-26H,10-19H2,1-7,9H3/t21-,24?,25+,26-,30-,31+,32+,33+/m0/s1
InChIKeyGVSAZTQDWAARIW-WQXKFHIZSA-N
XLogP7.07
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.83
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione with MolForge

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Related Compounds

(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-butyl-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 58456527
(4aR,6aR,6bR,8aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluoro-3-oxobutyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 147072186
tetrakis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-propyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 157444411
(4aS,6aR,6aR,6bR,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylic acid
CID 123806204
bis((4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(1-hydroxypropyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione);(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 167625609
N-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]-2,2,2-trifluoroacetamide
CID 59203276
(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-(2-cyanoethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 163447301
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 160620027
(4aR,6aR,6bR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicen-8a-ide-3,13-dione;carbanide;yttrium
CID 58456564
8a-(benzenesulfonylmethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 76791336
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(cyanomethylamino)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 87290438
2-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]acetic acid
CID 67433721

Frequently Asked Questions

What is the IUPAC name of (6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?
The IUPAC name of (6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione (CID 58456548) is (6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione.
What is the SMILES notation for (6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?
The canonical SMILES for (6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione is [C-]#[N+]C1=C[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC(=O)[C@@H]2[C@@H]4CC(C)(C)CC[C@]4(CCS(C)(=O)=O)CC[C@]23C)C(C)(C)C1=O.
What is the InChIKey of (6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?
The InChIKey is GVSAZTQDWAARIW-WQXKFHIZSA-N. The full InChI is InChI=1S/C33H49NO4S/c1-28(2)12-14-33(16-17-39(9,37)38)15-13-32(7)26(21(33)19-28)23(35)18-25-30(5)20-22(34-8)27(36)29(3,4)24(30)10-11-31(25,32)6/h20-21,24-26H,10-19H2,1-7,9H3/t21-,24?,25+,26-,30-,31+,32+,33+/m0/s1.
What are the key properties of (6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?
(6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione has a molecular weight of 555.83 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,6aR,6bR,8aR,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylsulfonylethyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione is sourced from PubChem (CID 58456548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).