(1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid

C21H34O3S — CID 58859312

IUPAC(1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCSC[C@H]1[C@@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3C2)[C@H]1O
InChIInChI=1S/C21H34O3S/c1-19-7-4-8-20(2,18(23)24)15(19)6-10-21-9-5-13(11-16(19)21)14(12-25-3)17(21)22/h13-17,22H,4-12H2,1-3H3,(H,23,24)/t13-,14+,15+,16+,17+,19-,20-,21+/m1/s1
InChIKeyJPRWRUXEJUBWJD-UYBPRJHASA-N
MW366.57 g/mol
LogP4.43
Rot. Bonds3

About (1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid

(1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 58859312) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is (1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID58859312
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name(1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCSC[C@H]1[C@@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3C2)[C@H]1O
InChIInChI=1S/C21H34O3S/c1-19-7-4-8-20(2,18(23)24)15(19)6-10-21-9-5-13(11-16(19)21)14(12-25-3)17(21)22/h13-17,22H,4-12H2,1-3H3,(H,23,24)/t13-,14+,15+,16+,17+,19-,20-,21+/m1/s1
InChIKeyJPRWRUXEJUBWJD-UYBPRJHASA-N
XLogP4.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

Serofendic Acid B
CID 70683063
serofendic acid A
CID 70697671
Serofendic Acid
CID 15984016
(3S,4R,4aS,6aS,6aR,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-6a-carboxylic acid
CID 21636462
Canophyllic acid
CID 596679
methyl (2S,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-2-carboxylate
CID 76321010
(1S,2R,4aS,6aR,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picene-4a-carboxylic acid
CID 86574989
(1R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
CID 24754545
3Beta-hydroxyfriedelan-23-oic acid
CID 53325783
(1S,4S,5R,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfonylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 44416917
(1R,4S,5R,9S,10R,12S)-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 44416933
(1S,4S,5R,9S,10S,12S,13R,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 44416934

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (CID 58859312) is (1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is CSC[C@H]1[C@@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3C2)[C@H]1O.
What is the InChIKey of (1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is JPRWRUXEJUBWJD-UYBPRJHASA-N. The full InChI is InChI=1S/C21H34O3S/c1-19-7-4-8-20(2,18(23)24)15(19)6-10-21-9-5-13(11-16(19)21)14(12-25-3)17(21)22/h13-17,22H,4-12H2,1-3H3,(H,23,24)/t13-,14+,15+,16+,17+,19-,20-,21+/m1/s1.
What are the key properties of (1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 366.57 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10S,12R,13S,14S)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 58859312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).