(5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one

C22H28O2 — CID 59653261

IUPAC(5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one
SMILESC[C@]12CCC(=O)[C@]13CCC1C(=C3CC2)C=CC2=CC(O)CC[C@@]21C
InChIInChI=1S/C22H28O2/c1-20-9-6-18-16-4-3-14-13-15(23)5-11-21(14,2)17(16)7-12-22(18,20)19(24)8-10-20/h3-4,13,15,17,23H,5-12H2,1-2H3/t15?,17?,20-,21-,22+/m0/s1
InChIKeyMGXSHJPHYRWWRZ-PCBHJHNVSA-N
MW324.46 g/mol
LogP4.50
Rot. Bonds

About (5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one

(5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one (PubChem CID 59653261) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one.

Molecular Properties

Compound Name(5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one
PubChem CID59653261
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one
SMILESC[C@]12CCC(=O)[C@]13CCC1C(=C3CC2)C=CC2=CC(O)CC[C@@]21C
InChIInChI=1S/C22H28O2/c1-20-9-6-18-16-4-3-14-13-15(23)5-11-21(14,2)17(16)7-12-22(18,20)19(24)8-10-20/h3-4,13,15,17,23H,5-12H2,1-2H3/t15?,17?,20-,21-,22+/m0/s1
InChIKeyMGXSHJPHYRWWRZ-PCBHJHNVSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162900894
(3S,9R,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325861
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 52931302
(9R,10R,13S,17R)-10,13-dimethylspiro[2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 90674705
(3R,8R,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 99565966
(3S,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 11873417
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 171394708
[(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea
CID 69017041
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315
(9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54385918
(9S,10S,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162924311
(9R,10R,13R,17R)-17-[(2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 123854550

Frequently Asked Questions

What is the IUPAC name of (5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one?
The IUPAC name of (5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one (CID 59653261) is (5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one.
What is the SMILES notation for (5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one?
The canonical SMILES for (5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one is C[C@]12CCC(=O)[C@]13CCC1C(=C3CC2)C=CC2=CC(O)CC[C@@]21C.
What is the InChIKey of (5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one?
The InChIKey is MGXSHJPHYRWWRZ-PCBHJHNVSA-N. The full InChI is InChI=1S/C22H28O2/c1-20-9-6-18-16-4-3-14-13-15(23)5-11-21(14,2)17(16)7-12-22(18,20)19(24)8-10-20/h3-4,13,15,17,23H,5-12H2,1-2H3/t15?,17?,20-,21-,22+/m0/s1.
What are the key properties of (5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one?
(5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one has a molecular weight of 324.46 g/mol, XLogP of 4.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R,13R)-16-hydroxy-5,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,17,19-trien-8-one is sourced from PubChem (CID 59653261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).