ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile

C22H33NO3 — CID 142265776

IUPACethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile
SMILESCC.CC.CC1C(=O)C(C#N)=CC2(C)C3=CC(=O)CC(O)C3(C)CCC12
InChIInChI=1S/C18H21NO3.2C2H6/c1-10-13-4-5-17(2)14(6-12(20)7-15(17)21)18(13,3)8-11(9-19)16(10)22;2*1-2/h6,8,10,13,15,21H,4-5,7H2,1-3H3;2*1-2H3
InChIKeyGVEFWPRSPNQMAC-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.39
Rot. Bonds

About ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile

ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile (PubChem CID 142265776) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile.

Molecular Properties

Compound Nameethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile
PubChem CID142265776
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Nameethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile
SMILESCC.CC.CC1C(=O)C(C#N)=CC2(C)C3=CC(=O)CC(O)C3(C)CCC12
InChIInChI=1S/C18H21NO3.2C2H6/c1-10-13-4-5-17(2)14(6-12(20)7-15(17)21)18(13,3)8-11(9-19)16(10)22;2*1-2/h6,8,10,13,15,21H,4-5,7H2,1-3H3;2*1-2H3
InChIKeyGVEFWPRSPNQMAC-UHFFFAOYSA-N
XLogP4.39
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane
CID 142265769
4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane
CID 143681024
8a-ethyl-4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
CID 138567769
4,6a,8a,11,11,14b-hexamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile;methyl formate
CID 145281556
N-(11-cyano-2,2,6b,9,12a-pentamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)-3,3,3-trifluoropropanamide
CID 143880741
methyl (4aS,6aR,6bS,9R,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 126733285
N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide
CID 118963457
1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea
CID 166849040
(4S,4aS,6aS,6bR,8aR,14bR)-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 66546389
10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile
CID 143681053
11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 77137564
4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 77136577

Frequently Asked Questions

What is the IUPAC name of ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile?
The IUPAC name of ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile (CID 142265776) is ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile.
What is the SMILES notation for ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile?
The canonical SMILES for ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile is CC.CC.CC1C(=O)C(C#N)=CC2(C)C3=CC(=O)CC(O)C3(C)CCC12.
What is the InChIKey of ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile?
The InChIKey is GVEFWPRSPNQMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3.2C2H6/c1-10-13-4-5-17(2)14(6-12(20)7-15(17)21)18(13,3)8-11(9-19)16(10)22;2*1-2/h6,8,10,13,15,21H,4-5,7H2,1-3H3;2*1-2H3.
What are the key properties of ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile?
ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile has a molecular weight of 359.51 g/mol, XLogP of 4.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile is sourced from PubChem (CID 142265776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).