[(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate

C25H37NO2 — CID 59429264

IUPAC[(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
SMILES[C-]#[N+]C1CC[C@H]2CCC3C4CC[C@H]5C[C@H](OC(C)=O)CC[C@]5(C)C4CC[C@@]32C1
InChIInChI=1S/C25H37NO2/c1-16(27)28-20-10-12-24(2)18(14-20)5-8-21-22(24)11-13-25-15-19(26-3)7-4-17(25)6-9-23(21)25/h17-23H,4-15H2,1-2H3/t17-,18-,19?,20+,21?,22?,23?,24-,25-/m0/s1
InChIKeyNFYOFVLIBUAYGR-YBLNKTCOSA-N
MW383.58 g/mol
LogP6.03
Rot. Bonds1

About [(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate

[(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate (PubChem CID 59429264) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is [(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate.

Molecular Properties

Compound Name[(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
PubChem CID59429264
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name[(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
SMILES[C-]#[N+]C1CC[C@H]2CCC3C4CC[C@H]5C[C@H](OC(C)=O)CC[C@]5(C)C4CC[C@@]32C1
InChIInChI=1S/C25H37NO2/c1-16(27)28-20-10-12-24(2)18(14-20)5-8-21-22(24)11-13-25-15-19(26-3)7-4-17(25)6-9-23(21)25/h17-23H,4-15H2,1-2H3/t17-,18-,19?,20+,21?,22?,23?,24-,25-/m0/s1
InChIKeyNFYOFVLIBUAYGR-YBLNKTCOSA-N
XLogP6.03
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
CID 59429270
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154127885
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349
(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 74051506
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944035
[(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate
CID 59429258
[(3S,10S,13R,17S)-17-acetyloxy-13-(cyanomethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 118258269
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827
[(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
CID 91553933
[(8R,9S,10S,13S,14S,17S)-17-(2-diazoacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90964711
[17-(2-diazoacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 3515315

Frequently Asked Questions

What is the IUPAC name of [(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate?
The IUPAC name of [(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate (CID 59429264) is [(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate.
What is the SMILES notation for [(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate?
The canonical SMILES for [(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate is [C-]#[N+]C1CC[C@H]2CCC3C4CC[C@H]5C[C@H](OC(C)=O)CC[C@]5(C)C4CC[C@@]32C1.
What is the InChIKey of [(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate?
The InChIKey is NFYOFVLIBUAYGR-YBLNKTCOSA-N. The full InChI is InChI=1S/C25H37NO2/c1-16(27)28-20-10-12-24(2)18(14-20)5-8-21-22(24)11-13-25-15-19(26-3)7-4-17(25)6-9-23(21)25/h17-23H,4-15H2,1-2H3/t17-,18-,19?,20+,21?,22?,23?,24-,25-/m0/s1.
What are the key properties of [(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate?
[(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate has a molecular weight of 383.58 g/mol, XLogP of 6.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate is sourced from PubChem (CID 59429264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).