(11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one

C22H32O3 — CID 54423530

IUPAC(11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one
SMILESCCCCC12OC1CC1C3CCC4=CC(=O)CC[C@]4(O)C3CCC12C
InChIInChI=1S/C22H32O3/c1-3-4-9-22-19(25-22)13-18-16-6-5-14-12-15(23)7-11-21(14,24)17(16)8-10-20(18,22)2/h12,16-19,24H,3-11,13H2,1-2H3/t16?,17?,18?,19?,20?,21-,22?/m1/s1
InChIKeyWCMCQBHZUBWQOR-ZVMTYZDZSA-N
MW344.50 g/mol
LogP4.18
Rot. Bonds3

About (11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one

(11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one (PubChem CID 54423530) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one.

Molecular Properties

Compound Name(11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one
PubChem CID54423530
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one
SMILESCCCCC12OC1CC1C3CCC4=CC(=O)CC[C@]4(O)C3CCC12C
InChIInChI=1S/C22H32O3/c1-3-4-9-22-19(25-22)13-18-16-6-5-14-12-15(23)7-11-21(14,24)17(16)8-10-20(18,22)2/h12,16-19,24H,3-11,13H2,1-2H3/t16?,17?,18?,19?,20?,21-,22?/m1/s1
InChIKeyWCMCQBHZUBWQOR-ZVMTYZDZSA-N
XLogP4.18
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one
CID 54069337
(8R,9R,10S,13R,14R,16S)-10,16-dihydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124919444
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172874037
(1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione
CID 129433493
(8S,9S,10S,13S,14S,17S)-17-acetyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10313695
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-10,17-dihydroxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 169433328
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(10S,13R,17R)-17-ethenyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54028032
(8S,9S,10S,13S,14S)-17-ethynyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 87443673
[2-[(1R,2S,4S,6R,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 99568075
[2-[(1R,2S,4S,6S,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 99568076
[2-[(1S,2R,4S,6R,7R,10R,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 124903290

Frequently Asked Questions

What is the IUPAC name of (11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one?
The IUPAC name of (11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one (CID 54423530) is (11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one.
What is the SMILES notation for (11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one?
The canonical SMILES for (11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one is CCCCC12OC1CC1C3CCC4=CC(=O)CC[C@]4(O)C3CCC12C.
What is the InChIKey of (11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one?
The InChIKey is WCMCQBHZUBWQOR-ZVMTYZDZSA-N. The full InChI is InChI=1S/C22H32O3/c1-3-4-9-22-19(25-22)13-18-16-6-5-14-12-15(23)7-11-21(14,24)17(16)8-10-20(18,22)2/h12,16-19,24H,3-11,13H2,1-2H3/t16?,17?,18?,19?,20?,21-,22?/m1/s1.
What are the key properties of (11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one?
(11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one has a molecular weight of 344.50 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one is sourced from PubChem (CID 54423530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).