[(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate

C25H36O4 — CID 158771043

IUPAC[(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(=O)[C@H]5CC5C4C3C=C[C@]2(O)C1
InChIInChI=1S/C25H36O4/c1-22(2,3)21(27)29-14-6-10-24(5)18-8-9-23(4)19(16-12-17(16)20(23)26)15(18)7-11-25(24,28)13-14/h7,11,14-19,28H,6,8-10,12-13H2,1-5H3/t14-,15?,16?,17-,18?,19?,23-,24+,25-/m0/s1
InChIKeyFFDPCMQAAUBAQI-WBVUHAFKSA-N
MW400.56 g/mol
LogP4.30
Rot. Bonds1

About [(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate

[(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate (PubChem CID 158771043) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate
PubChem CID158771043
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(=O)[C@H]5CC5C4C3C=C[C@]2(O)C1
InChIInChI=1S/C25H36O4/c1-22(2,3)21(27)29-14-6-10-24(5)18-8-9-23(4)19(16-12-17(16)20(23)26)15(18)7-11-25(24,28)13-14/h7,11,14-19,28H,6,8-10,12-13H2,1-5H3/t14-,15?,16?,17-,18?,19?,23-,24+,25-/m0/s1
InChIKeyFFDPCMQAAUBAQI-WBVUHAFKSA-N
XLogP4.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one
CID 163199118
(18-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-enyl) 2,2-dimethylpropanoate
CID 13075953
[(1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-16-oxo-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-5-yl] acetate
CID 139071299
(1R,2R,4S,5R,7S,10R,11S,14S,16S,18S,19S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
CID 99564879
(14S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
CID 71120031
(3-hydroxy-3-methylcyclobutyl) 2,2-dimethylpropanoate
CID 118138159
[(2R,4aS,6S,8aR)-6-(bromomethyl)-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] 2,2-dimethylpropanoate
CID 162413568
(4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate
CID 102379544
[(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
CID 118691065
(1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol
CID 163199117
(1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-5-tribenzylsilyloxy-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-16-one
CID 88687372
(1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one
CID 141110169

Frequently Asked Questions

What is the IUPAC name of [(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate (CID 158771043) is [(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(=O)[C@H]5CC5C4C3C=C[C@]2(O)C1.
What is the InChIKey of [(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate?
The InChIKey is FFDPCMQAAUBAQI-WBVUHAFKSA-N. The full InChI is InChI=1S/C25H36O4/c1-22(2,3)21(27)29-14-6-10-24(5)18-8-9-23(4)19(16-12-17(16)20(23)26)15(18)7-11-25(24,28)13-14/h7,11,14-19,28H,6,8-10,12-13H2,1-5H3/t14-,15?,16?,17-,18?,19?,23-,24+,25-/m0/s1.
What are the key properties of [(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate?
[(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate has a molecular weight of 400.56 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S,11R,14S,16R)-16-hydroxy-7,11-dimethyl-6-oxo-14-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 158771043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).