8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde

C33H46F3NO4 — CID 143880862

IUPAC8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde
SMILESCOCC12CCC3C(C(=O)CC4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC34C)C1CC(C)(C)CC2.O=CC(F)(F)F
InChIInChI=1S/C31H45NO3.C2HF3O/c1-27(2)12-13-31(18-35-7)11-8-20-25(21(31)16-27)22(33)14-24-29(20,5)10-9-23-28(3,4)26(34)19(17-32)15-30(23,24)6;3-2(4,5)1-6/h15,20-21,23-25H,8-14,16,18H2,1-7H3;1H
InChIKeyNGYIEXGZLPRGHW-UHFFFAOYSA-N
MW577.73 g/mol
LogP7.29
Rot. Bonds2

About 8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde

8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde (PubChem CID 143880862) has the molecular formula C33H46F3NO4 and a molecular weight of 577.73 g/mol. Its IUPAC name is 8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde
PubChem CID143880862
Molecular FormulaC33H46F3NO4
Molecular Weight577.73 g/mol
Exact Mass577.34
IUPAC Name8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde
SMILESCOCC12CCC3C(C(=O)CC4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC34C)C1CC(C)(C)CC2.O=CC(F)(F)F
InChIInChI=1S/C31H45NO3.C2HF3O/c1-27(2)12-13-31(18-35-7)11-8-20-25(21(31)16-27)22(33)14-24-29(20,5)10-9-23-28(3,4)26(34)19(17-32)15-30(23,24)6;3-2(4,5)1-6/h15,20-21,23-25H,8-14,16,18H2,1-7H3;1H
InChIKeyNGYIEXGZLPRGHW-UHFFFAOYSA-N
XLogP7.29
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

8a-ethenyl-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;ethane
CID 143880827
N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picen-4a-yl)cyclopropanecarboxamide
CID 143880722
(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
methyl 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]acetate
CID 67434280
4,4,6a,11,11,14b-hexamethyl-8a-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]-3-oxospiro[5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-13,1'-cyclopropane]-2-carbonitrile
CID 143880846
(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
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
(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate
CID 144586899
(1S,5R,14S,15R)-1,8,8,15,22,22-hexamethyl-5-[(2,2,2-trifluoroethylamino)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
CID 162565855
[(1R,2R,5R,10R,21S)-8-cyano-1,2,6,6,10,18,18-heptamethyl-7,13-dioxo-21-pentacyclo[12.9.0.02,11.05,10.015,21]tricos-8-enyl]methyl benzoate
CID 163783911
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
8a-(cyanomethylamino)-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 72530185

Frequently Asked Questions

What is the IUPAC name of 8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde (CID 143880862) is 8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde is COCC12CCC3C(C(=O)CC4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC34C)C1CC(C)(C)CC2.O=CC(F)(F)F.
What is the InChIKey of 8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde?
The InChIKey is NGYIEXGZLPRGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO3.C2HF3O/c1-27(2)12-13-31(18-35-7)11-8-20-25(21(31)16-27)22(33)14-24-29(20,5)10-9-23-28(3,4)26(34)19(17-32)15-30(23,24)6;3-2(4,5)1-6/h15,20-21,23-25H,8-14,16,18H2,1-7H3;1H.
What are the key properties of 8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde?
8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde has a molecular weight of 577.73 g/mol, XLogP of 7.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(methoxymethyl)-4,4,6a,11,11,14b-hexamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 143880862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).