13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one

C20H30O2 — CID 74111381

IUPAC13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one
SMILESCC1(C)C(=O)CCC2(C)C3CC4C5CC4(O)CC3(CCC12)C5
InChIInChI=1S/C20H30O2/c1-17(2)14-4-7-19-9-12-10-20(22,11-19)13(12)8-15(19)18(14,3)6-5-16(17)21/h12-15,22H,4-11H2,1-3H3
InChIKeyUAZZJDNAIZCLNF-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.96
Rot. Bonds

About 13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one

13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one (PubChem CID 74111381) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one.

Molecular Properties

Compound Name13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one
PubChem CID74111381
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one
SMILESCC1(C)C(=O)CCC2(C)C3CC4C5CC4(O)CC3(CCC12)C5
InChIInChI=1S/C20H30O2/c1-17(2)14-4-7-19-9-12-10-20(22,11-19)13(12)8-15(19)18(14,3)6-5-16(17)21/h12-15,22H,4-11H2,1-3H3
InChIKeyUAZZJDNAIZCLNF-UHFFFAOYSA-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 13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one with MolForge

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Related Compounds

(1S,4S,9S,10R,12S,13R)-5,5,9-trimethyl-6-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-13-carboxylic acid
CID 23281037
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 91884940
14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 3625680
(1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 68663374
(1S,4S,9S,10R,13S,14S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 102004394
(1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 129316554
[(1S,4S,9R,10S,13R,14R)-14-hydroxy-5,5,9-trimethyl-6-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162950977
(1R,3R,4S,9S,10R,12S,13S)-3,13-dihydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one
CID 102056174
(1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
CID 102056171
(1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione
CID 23412577
6b-hydroxy-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-one
CID 162978165
(1R,4R,9R,10S,13S,14S)-14-hydroxy-5,5,9-trimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 21155666

Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one?
The IUPAC name of 13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one (CID 74111381) is 13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one.
What is the SMILES notation for 13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one?
The canonical SMILES for 13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one is CC1(C)C(=O)CCC2(C)C3CC4C5CC4(O)CC3(CCC12)C5.
What is the InChIKey of 13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one?
The InChIKey is UAZZJDNAIZCLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-17(2)14-4-7-19-9-12-10-20(22,11-19)13(12)8-15(19)18(14,3)6-5-16(17)21/h12-15,22H,4-11H2,1-3H3.
What are the key properties of 13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one?
13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-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 13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one is sourced from PubChem (CID 74111381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).