(15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate

C24H31ClO5 — CID 13423626

IUPAC(15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate
SMILESCC(=O)OC1(C(C)=O)CCC2C3C(O)C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C
InChIInChI=1S/C24H31ClO5/c1-11(26)24(30-12(2)27)8-6-14-19-15(5-7-22(14,24)3)23(4)16-9-13(16)18(28)10-17(23)20(25)21(19)29/h10,13-16,19-21,29H,5-9H2,1-4H3
InChIKeyMQCUOQYFPPINFT-UHFFFAOYSA-N
MW434.96 g/mol
LogP3.45
Rot. Bonds2

About (15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate

(15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate (PubChem CID 13423626) has the molecular formula C24H31ClO5 and a molecular weight of 434.96 g/mol. Its IUPAC name is (15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate.

Molecular Properties

Compound Name(15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate
PubChem CID13423626
Molecular FormulaC24H31ClO5
Molecular Weight434.96 g/mol
Exact Mass434.19
IUPAC Name(15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate
SMILESCC(=O)OC1(C(C)=O)CCC2C3C(O)C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C
InChIInChI=1S/C24H31ClO5/c1-11(26)24(30-12(2)27)8-6-14-19-15(5-7-22(14,24)3)23(4)16-9-13(16)18(28)10-17(23)20(25)21(19)29/h10,13-16,19-21,29H,5-9H2,1-4H3
InChIKeyMQCUOQYFPPINFT-UHFFFAOYSA-N
XLogP3.45
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate
CID 88819436
[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate
CID 70448911
[(2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 135292734
[(1R,2S,3S,5S,11S,12R,15S,16R)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 124917420
[(1R,2S,3S,5R,11S,12S,15R,16S)-15-acetyl-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 86314178
[(2S,3S,5R,15R,16S)-15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate;methane
CID 161206075
[(1S,2R,3S,5R,11R,12S,15R,16S)-15-acetyl-15-acetyloxy-9-chloro-16-methyl-6-oxo-2-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]methyl acetate
CID 56614897
[(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate
CID 67675155
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 3080592
[(3R,8S,9R,10R,13S,14S,17R)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11872706
[(6R,8R,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970099
[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate;5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 130267722

Frequently Asked Questions

What is the IUPAC name of (15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate?
The IUPAC name of (15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate (CID 13423626) is (15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate.
What is the SMILES notation for (15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate?
The canonical SMILES for (15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate is CC(=O)OC1(C(C)=O)CCC2C3C(O)C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C.
What is the InChIKey of (15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate?
The InChIKey is MQCUOQYFPPINFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClO5/c1-11(26)24(30-12(2)27)8-6-14-19-15(5-7-22(14,24)3)23(4)16-9-13(16)18(28)10-17(23)20(25)21(19)29/h10,13-16,19-21,29H,5-9H2,1-4H3.
What are the key properties of (15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate?
(15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate has a molecular weight of 434.96 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl) acetate is sourced from PubChem (CID 13423626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).