(1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one

C20H30O2 — CID 11243586

IUPAC(1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one
SMILESC[C@]12CC[C@H]3[C@@H](C[C@H]4C[C@]45C[C@H](O)CC[C@]35C)[C@@H]1CCC2=O
InChIInChI=1S/C20H30O2/c1-18-7-6-16-14(15(18)3-4-17(18)22)9-12-10-20(12)11-13(21)5-8-19(16,20)2/h12-16,21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19+,20-/m0/s1
InChIKeyPSFIQYPDVBZBLR-SQZIYUPFSA-N
MW302.46 g/mol
LogP3.96
Rot. Bonds

About (1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one

(1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one (PubChem CID 11243586) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one.

Molecular Properties

Compound Name(1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one
PubChem CID11243586
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one
SMILESC[C@]12CC[C@H]3[C@@H](C[C@H]4C[C@]45C[C@H](O)CC[C@]35C)[C@@H]1CCC2=O
InChIInChI=1S/C20H30O2/c1-18-7-6-16-14(15(18)3-4-17(18)22)9-12-10-20(12)11-13(21)5-8-19(16,20)2/h12-16,21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19+,20-/m0/s1
InChIKeyPSFIQYPDVBZBLR-SQZIYUPFSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one with MolForge

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Related Compounds

(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70819814
(1R,2S,5S,7R,8S,10S,11S,15S)-8-hydroxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 125028098
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
(1S,2R,8R,10R,11S,15S)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 102484521
(5R)-1,3,5,6-tetrahydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 23426677
(4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one
CID 132523878

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one?
The IUPAC name of (1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one (CID 11243586) is (1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one.
What is the SMILES notation for (1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one?
The canonical SMILES for (1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one is C[C@]12CC[C@H]3[C@@H](C[C@H]4C[C@]45C[C@H](O)CC[C@]35C)[C@@H]1CCC2=O.
What is the InChIKey of (1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one?
The InChIKey is PSFIQYPDVBZBLR-SQZIYUPFSA-N. The full InChI is InChI=1S/C20H30O2/c1-18-7-6-16-14(15(18)3-4-17(18)22)9-12-10-20(12)11-13(21)5-8-19(16,20)2/h12-16,21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19+,20-/m0/s1.
What are the key properties of (1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one?
(1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one has a molecular weight of 302.46 g/mol, XLogP of 3.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one is sourced from PubChem (CID 11243586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).