3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile

C30H45NO2 — CID 169409040

IUPAC3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](CCC34OC(=O)[C@@]5(CCC(C)(C)C[C@@H]35)CC[C@]42C)[C@@]1(C)CCC#N
InChIInChI=1S/C30H45NO2/c1-20(2)21-9-12-27(6)22(26(21,5)11-8-18-31)10-13-30-23-19-25(3,4)14-16-29(23,24(32)33-30)17-15-28(27,30)7/h21-23H,1,8-17,19H2,2-7H3/t21-,22+,23+,26-,27+,28-,29-,30?/m0/s1
InChIKeyFCGPLMLIGRYULI-YTGRQUFASA-N
MW451.70 g/mol
LogP7.61
Rot. Bonds3

About 3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile

3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile (PubChem CID 169409040) has the molecular formula C30H45NO2 and a molecular weight of 451.70 g/mol. Its IUPAC name is 3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile
PubChem CID169409040
Molecular FormulaC30H45NO2
Molecular Weight451.70 g/mol
Exact Mass451.35
IUPAC Name3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](CCC34OC(=O)[C@@]5(CCC(C)(C)C[C@@H]35)CC[C@]42C)[C@@]1(C)CCC#N
InChIInChI=1S/C30H45NO2/c1-20(2)21-9-12-27(6)22(26(21,5)11-8-18-31)10-13-30-23-19-25(3,4)14-16-29(23,24(32)33-30)17-15-28(27,30)7/h21-23H,1,8-17,19H2,2-7H3/t21-,22+,23+,26-,27+,28-,29-,30?/m0/s1
InChIKeyFCGPLMLIGRYULI-YTGRQUFASA-N
XLogP7.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile with MolForge

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Related Compounds

(1S,4S,5R,8R,9R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 171119394
(1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 171119395
3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(5-methyl-1,3-oxazol-2-yl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile
CID 155927897
3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile
CID 162395250
methyl (9R)-4-(2-cyanoethyl)-4,9,10-trimethyl-15-propan-2-yl-3-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
CID 51013805
3-[6,9a,9b-trimethyl-3-(2-methyl-5-oxooxolan-2-yl)-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 75294082
10-hydroxy-9-(hydroxymethyl)-4,5,9,13-tetramethyl-19-propan-2-yl-23-oxahexacyclo[15.4.2.01,18.04,17.05,14.08,13]tricosan-22-one
CID 162982497
N'-hydroxy-3-[(1R,4R,5R,8S,9S,10R,13R,14R,15R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[13.3.2.01,14.04,13.05,10]icosan-9-yl]propanimidamide
CID 164889073
(1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide
CID 161238714
3-[(1S,2S,4aR,6aR,10aR,10bS,12aS)-1,4a,6a,9,9,10b-hexamethyl-2-prop-1-en-2-yl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
CID 162879177
3-[(1S,2S,4aS,4bS,6aR,7R,10aS,10bR,12aR)-7-hydroxy-1,4a,4b,8,8,10a-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,6a,7,9,10,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanal
CID 162887037
3-(1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl)propanoic acid
CID 162844253

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile?
The IUPAC name of 3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile (CID 169409040) is 3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile.
What is the SMILES notation for 3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile?
The canonical SMILES for 3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile is C=C(C)[C@@H]1CC[C@]2(C)[C@H](CCC34OC(=O)[C@@]5(CCC(C)(C)C[C@@H]35)CC[C@]42C)[C@@]1(C)CCC#N.
What is the InChIKey of 3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile?
The InChIKey is FCGPLMLIGRYULI-YTGRQUFASA-N. The full InChI is InChI=1S/C30H45NO2/c1-20(2)21-9-12-27(6)22(26(21,5)11-8-18-31)10-13-30-23-19-25(3,4)14-16-29(23,24(32)33-30)17-15-28(27,30)7/h21-23H,1,8-17,19H2,2-7H3/t21-,22+,23+,26-,27+,28-,29-,30?/m0/s1.
What are the key properties of 3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile?
3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile has a molecular weight of 451.70 g/mol, XLogP of 7.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile is sourced from PubChem (CID 169409040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).