8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile

C31H47NO — CID 91062181

IUPAC8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile
SMILESC=C(C)C1CCC2(C#N)CCC3(C)C(CCC4C5(C)CCC(=C)C(C)(CO)C5CCC43C)C12
InChIInChI=1S/C31H47NO/c1-20(2)22-11-15-31(18-32)17-16-29(6)23(26(22)31)8-9-25-27(4)13-10-21(3)28(5,19-33)24(27)12-14-30(25,29)7/h22-26,33H,1,3,8-17,19H2,2,4-7H3
InChIKeyWJFJXEZIROWRIJ-UHFFFAOYSA-N
MW449.72 g/mol
LogP7.70
Rot. Bonds2

About 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile

8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile (PubChem CID 91062181) has the molecular formula C31H47NO and a molecular weight of 449.72 g/mol. Its IUPAC name is 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile.

Molecular Properties

Compound Name8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile
PubChem CID91062181
Molecular FormulaC31H47NO
Molecular Weight449.72 g/mol
Exact Mass449.37
IUPAC Name8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile
SMILESC=C(C)C1CCC2(C#N)CCC3(C)C(CCC4C5(C)CCC(=C)C(C)(CO)C5CCC43C)C12
InChIInChI=1S/C31H47NO/c1-20(2)22-11-15-31(18-32)17-16-29(6)23(26(22)31)8-9-25-27(4)13-10-21(3)28(5,19-33)24(27)12-14-30(25,29)7/h22-26,33H,1,3,8-17,19H2,2,4-7H3
InChIKeyWJFJXEZIROWRIJ-UHFFFAOYSA-N
XLogP7.70
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile with MolForge

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Related Compounds

(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile
CID 172938607
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-amino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonitrile
CID 89056583
[1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol
CID 90759060
(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a,10-dicarbonitrile
CID 67288224
[(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate
CID 89056632
[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol
CID 172924140
(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 89056602
(1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 45137679
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 87536172
(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 24852171
(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile
CID 164888974
(1R,2R,14R,17R,18R,21S,24R,25R,26R)-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carbonitrile
CID 155809011

Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile?
The IUPAC name of 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile (CID 91062181) is 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile.
What is the SMILES notation for 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile?
The canonical SMILES for 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile is C=C(C)C1CCC2(C#N)CCC3(C)C(CCC4C5(C)CCC(=C)C(C)(CO)C5CCC43C)C12.
What is the InChIKey of 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile?
The InChIKey is WJFJXEZIROWRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO/c1-20(2)22-11-15-31(18-32)17-16-29(6)23(26(22)31)8-9-25-27(4)13-10-21(3)28(5,19-33)24(27)12-14-30(25,29)7/h22-26,33H,1,3,8-17,19H2,2,4-7H3.
What are the key properties of 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile?
8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile has a molecular weight of 449.72 g/mol, XLogP of 7.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile is sourced from PubChem (CID 91062181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).