(1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C20H30O6 — CID 162981684

IUPAC(1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@H]1C(=O)[C@@]23[C@H](O)C[C@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2C[C@H](O)[C@H]1[C@H]3O
InChIInChI=1S/C20H30O6/c1-9-14-10(21)7-12-18(2)5-4-6-19(3,17(25)26)11(18)8-13(22)20(12,15(9)23)16(14)24/h9-14,16,21-22,24H,4-8H2,1-3H3,(H,25,26)/t9-,10+,11+,12+,13-,14+,16-,18-,19+,20+/m1/s1
InChIKeyLSIQUMAAMOBJLY-MHBKXOCHSA-N
MW366.45 g/mol
LogP1.21
Rot. Bonds1

About (1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 162981684) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID162981684
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@H]1C(=O)[C@@]23[C@H](O)C[C@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2C[C@H](O)[C@H]1[C@H]3O
InChIInChI=1S/C20H30O6/c1-9-14-10(21)7-12-18(2)5-4-6-19(3,17(25)26)11(18)8-13(22)20(12,15(9)23)16(14)24/h9-14,16,21-22,24H,4-8H2,1-3H3,(H,25,26)/t9-,10+,11+,12+,13-,14+,16-,18-,19+,20+/m1/s1
InChIKeyLSIQUMAAMOBJLY-MHBKXOCHSA-N
XLogP1.21
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75051953
2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 14563761
12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 162918508
(1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 163091945
(1S,2S,4S,5R,9R,10S,11R,13R)-2,11,13-trihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102272668
(1R,3R,4aR,5S,8aS)-3-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1,5-dicarboxylic acid
CID 71545926
(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 142182842
(1R,2R,4R,9R,10S,12S,13R,16R)-2,12,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 25195034
(1S,4S,5R,9S,10R,12S,13R)-12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 56958082
7-ethenyl-8a,9-dihydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 163057472
(1R,4aR,6S,7R,9R,10aR)-6,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 71578078
9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 162919387

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 162981684) is (1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C[C@H]1C(=O)[C@@]23[C@H](O)C[C@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2C[C@H](O)[C@H]1[C@H]3O.
What is the InChIKey of (1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is LSIQUMAAMOBJLY-MHBKXOCHSA-N. The full InChI is InChI=1S/C20H30O6/c1-9-14-10(21)7-12-18(2)5-4-6-19(3,17(25)26)11(18)8-13(22)20(12,15(9)23)16(14)24/h9-14,16,21-22,24H,4-8H2,1-3H3,(H,25,26)/t9-,10+,11+,12+,13-,14+,16-,18-,19+,20+/m1/s1.
What are the key properties of (1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 366.45 g/mol, XLogP of 1.21, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,9S,10S,12S,13S,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 162981684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).