(1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one

C22H32O2 — CID 131724378

IUPAC(1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one
SMILESC[C@@H]1CC2=C(CCC(=O)C2)[C@H]2CC[C@]3(C)[C@H](CCO)C[C@H]4C[C@]43[C@H]12
InChIInChI=1S/C22H32O2/c1-13-9-14-10-17(24)3-4-18(14)19-5-7-21(2)15(6-8-23)11-16-12-22(16,21)20(13)19/h13,15-16,19-20,23H,3-12H2,1-2H3/t13-,15-,16+,19-,20-,21-,22-/m1/s1
InChIKeyIUEQJPZZQJVXSH-UCQBJZDCSA-N
MW328.50 g/mol
LogP4.52
Rot. Bonds2

About (1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one

(1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one (PubChem CID 131724378) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one.

Molecular Properties

Compound Name(1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one
PubChem CID131724378
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one
SMILESC[C@@H]1CC2=C(CCC(=O)C2)[C@H]2CC[C@]3(C)[C@H](CCO)C[C@H]4C[C@]43[C@H]12
InChIInChI=1S/C22H32O2/c1-13-9-14-10-17(24)3-4-18(14)19-5-7-21(2)15(6-8-23)11-16-12-22(16,21)20(13)19/h13,15-16,19-20,23H,3-12H2,1-2H3/t13-,15-,16+,19-,20-,21-,22-/m1/s1
InChIKeyIUEQJPZZQJVXSH-UCQBJZDCSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one with MolForge

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Related Compounds

(7R,8R,9S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163723032
(7R,8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124519220
calcium;(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;hydride
CID 173181448
(7R,13S)-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70793162
(1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione
CID 123936279
[(7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 102041884
(8R,9S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22852840
(8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7061271
(7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90907884
(8R,9S,13S,14S)-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57180602
17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 623676
[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate
CID 91479437

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one?
The IUPAC name of (1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one (CID 131724378) is (1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one.
What is the SMILES notation for (1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one?
The canonical SMILES for (1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one is C[C@@H]1CC2=C(CCC(=O)C2)[C@H]2CC[C@]3(C)[C@H](CCO)C[C@H]4C[C@]43[C@H]12.
What is the InChIKey of (1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one?
The InChIKey is IUEQJPZZQJVXSH-UCQBJZDCSA-N. The full InChI is InChI=1S/C22H32O2/c1-13-9-14-10-17(24)3-4-18(14)19-5-7-21(2)15(6-8-23)11-16-12-22(16,21)20(13)19/h13,15-16,19-20,23H,3-12H2,1-2H3/t13-,15-,16+,19-,20-,21-,22-/m1/s1.
What are the key properties of (1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one?
(1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one has a molecular weight of 328.50 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one is sourced from PubChem (CID 131724378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).