5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile

C31H49NO — CID 14380841

IUPAC5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile
SMILESCC1CC2(C)C(CCC3(C)C2CCC2C4C(C(C)C)CCC4(C#N)CCC23C)C(C)(C)C1=O
InChIInChI=1S/C31H49NO/c1-19(2)21-11-14-31(18-32)16-15-29(7)22(25(21)31)9-10-24-28(6)17-20(3)26(33)27(4,5)23(28)12-13-30(24,29)8/h19-25H,9-17H2,1-8H3
InChIKeyZFEOXZZUGSBRCR-UHFFFAOYSA-N
MW451.74 g/mol
LogP8.06
Rot. Bonds1

About 5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile

5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-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 14380841) has the molecular formula C31H49NO and a molecular weight of 451.74 g/mol. Its IUPAC name is 5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-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 Name5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile
PubChem CID14380841
Molecular FormulaC31H49NO
Molecular Weight451.74 g/mol
Exact Mass451.38
IUPAC Name5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile
SMILESCC1CC2(C)C(CCC3(C)C2CCC2C4C(C(C)C)CCC4(C#N)CCC23C)C(C)(C)C1=O
InChIInChI=1S/C31H49NO/c1-19(2)21-11-14-31(18-32)16-15-29(7)22(25(21)31)9-10-24-28(6)17-20(3)26(33)27(4,5)23(28)12-13-30(24,29)8/h19-25H,9-17H2,1-8H3
InChIKeyZFEOXZZUGSBRCR-UHFFFAOYSA-N
XLogP8.06
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.74
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-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

(5aR)-5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile
CID 51013327
(1S,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-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 24867175
(1S,3aR,5aR,5bS,7aR,9S,10S,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,10-diol
CID 125036143
3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,10-diol
CID 3589280
(1R,2R,5S,9R,10R,13R,14R,15S,18R)-1,2,9,18-tetramethyl-15-propan-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosan-6-one
CID 132605566
(1S,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-9-methylidene-1-propan-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 143591282
(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
(1S,3aR,5aR,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aR,5aR,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a-hexamethyl-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 162026439
[(E)-[(1R,3aS,5aR,5bR,11aR)-1-tert-butyl-3a-cyano-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ylidene]amino] acetate
CID 143591220
(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
phosphanyl (1S,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 67952926
(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-10-(furan-2-ylmethylidene)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonitrile
CID 162534240

Frequently Asked Questions

What is the IUPAC name of 5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-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 5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile (CID 14380841) is 5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-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 5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-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 5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile is CC1CC2(C)C(CCC3(C)C2CCC2C4C(C(C)C)CCC4(C#N)CCC23C)C(C)(C)C1=O.
What is the InChIKey of 5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-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 ZFEOXZZUGSBRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO/c1-19(2)21-11-14-31(18-32)16-15-29(7)22(25(21)31)9-10-24-28(6)17-20(3)26(33)27(4,5)23(28)12-13-30(24,29)8/h19-25H,9-17H2,1-8H3.
What are the key properties of 5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonitrile?
5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-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 451.74 g/mol, XLogP of 8.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,5b,8,8,10,11a-hexamethyl-9-oxo-1-propan-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 14380841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).