(7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate

C23H32INO2 — CID 89172704

IUPAC(7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate
SMILES[H]/N=C1/C=C2CCC3C(CCC4(CC)C3C3CC3C4(C)OC(=O)CI)C2CC1
InChIInChI=1S/C23H32INO2/c1-3-23-9-8-16-15-7-5-14(25)10-13(15)4-6-17(16)21(23)18-11-19(18)22(23,2)27-20(26)12-24/h10,15-19,21,25H,3-9,11-12H2,1-2H3/b25-14+
InChIKeyFYYSMHRQXYDKST-AFUMVMLFSA-N
MW481.42 g/mol
LogP5.56
Rot. Bonds3

About (7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate

(7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate (PubChem CID 89172704) has the molecular formula C23H32INO2 and a molecular weight of 481.42 g/mol. Its IUPAC name is (7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate.

Molecular Properties

Compound Name(7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate
PubChem CID89172704
Molecular FormulaC23H32INO2
Molecular Weight481.42 g/mol
Exact Mass481.15
IUPAC Name(7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate
SMILES[H]/N=C1/C=C2CCC3C(CCC4(CC)C3C3CC3C4(C)OC(=O)CI)C2CC1
InChIInChI=1S/C23H32INO2/c1-3-23-9-8-16-15-7-5-14(25)10-13(15)4-6-17(16)21(23)18-11-19(18)22(23,2)27-20(26)12-24/h10,15-19,21,25H,3-9,11-12H2,1-2H3/b25-14+
InChIKeyFYYSMHRQXYDKST-AFUMVMLFSA-N
XLogP5.56
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(5S,7'S,11'R)-7'-ethyl-17'-hydroxy-14'-iminospiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
CID 89005699
(1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 46234435
(1R,2R,3R,5S,6S,7S,10S,11R,14Z)-7-ethyl-14-hydroxyimino-6-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 87622623
(NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine
CID 58092661
[(Z)-2-[(1R,2R,3S,6S,7R,8S,11S,12R)-8-ethyl-7-hydroxy-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]ethenyl] hydrogen carbonate
CID 70893526
5-[[(17S)-13-ethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentanoic acid
CID 163758021
ethenethiol;17-ethenyl-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-16,1'-cyclopropane]-3-imine
CID 143827615
ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142561507
(10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate
CID 158896777
(5S,7'S,17'R)-17'-(hydroxymethyl)-14'-imino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
CID 143827754
[(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-(hydroxymethylidene)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 140647116
CID 159089239
CID 159089239

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate?
The IUPAC name of (7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate (CID 89172704) is (7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate.
What is the SMILES notation for (7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate?
The canonical SMILES for (7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate is [H]/N=C1/C=C2CCC3C(CCC4(CC)C3C3CC3C4(C)OC(=O)CI)C2CC1.
What is the InChIKey of (7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate?
The InChIKey is FYYSMHRQXYDKST-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H32INO2/c1-3-23-9-8-16-15-7-5-14(25)10-13(15)4-6-17(16)21(23)18-11-19(18)22(23,2)27-20(26)12-24/h10,15-19,21,25H,3-9,11-12H2,1-2H3/b25-14+.
What are the key properties of (7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate?
(7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate has a molecular weight of 481.42 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-14-imino-6-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl) 2-iodoacetate is sourced from PubChem (CID 89172704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).