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

C21H34O4S — CID 70683063

IUPAC(1S,4S,5S,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-[[(R)-methylsulfinyl]methyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[S@@](=O)C[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/C21H34O4S/c1-19-7-4-8-20(2,18(23)24)15(19)6-10-21-9-5-13(11-16(19)21)14(17(21)22)12-26(3)25/h13-17,22H,4-12H2,1-3H3,(H,23,24)/t13-,14-,15-,16-,17+,19+,20-,21-,26+/m0/s1
InChIKeyRSTMEZAVUUMLEO-DALYSIRASA-N
MW382.57 g/mol
LogP3.45
Rot. Bonds3

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

(1S,4S,5S,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-[[(R)-methylsulfinyl]methyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 70683063) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is (1S,4S,5S,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-[[(R)-methylsulfinyl]methyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5S,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-[[(R)-methylsulfinyl]methyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID70683063
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name(1S,4S,5S,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-[[(R)-methylsulfinyl]methyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[S@@](=O)C[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/C21H34O4S/c1-19-7-4-8-20(2,18(23)24)15(19)6-10-21-9-5-13(11-16(19)21)14(17(21)22)12-26(3)25/h13-17,22H,4-12H2,1-3H3,(H,23,24)/t13-,14-,15-,16-,17+,19+,20-,21-,26+/m0/s1
InChIKeyRSTMEZAVUUMLEO-DALYSIRASA-N
XLogP3.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

serofendic acid A
CID 70697671
Serofendic Acid
CID 15984016
(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
(1S,4S,5R,9S,10S,12S,13S)-5,9-dimethyl-13-(methylsulfinylmethyl)-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 44417053
(1S,4S,5R,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 44417073
methyl (1S,4S,5R,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 44417109
(1S,4R,9R,10S,12S,13S,14R)-5,5,9-trimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecan-14-ol
CID 44417110
(1S,4S,5R,9R,10S,12S,13S,14R)-5-(hydroxymethyl)-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecan-14-ol
CID 44417120
Serofendic acid methylester
CID 44437753
14-Hydroxy-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 58859406

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-[[(R)-methylsulfinyl]methyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5S,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-[[(R)-methylsulfinyl]methyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (CID 70683063) is (1S,4S,5S,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-[[(R)-methylsulfinyl]methyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5S,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-[[(R)-methylsulfinyl]methyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5S,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-[[(R)-methylsulfinyl]methyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is C[S@@](=O)C[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,5S,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-[[(R)-methylsulfinyl]methyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is RSTMEZAVUUMLEO-DALYSIRASA-N. The full InChI is InChI=1S/C21H34O4S/c1-19-7-4-8-20(2,18(23)24)15(19)6-10-21-9-5-13(11-16(19)21)14(17(21)22)12-26(3)25/h13-17,22H,4-12H2,1-3H3,(H,23,24)/t13-,14-,15-,16-,17+,19+,20-,21-,26+/m0/s1.
What are the key properties of (1S,4S,5S,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-[[(R)-methylsulfinyl]methyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5S,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-[[(R)-methylsulfinyl]methyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 382.57 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-[[(R)-methylsulfinyl]methyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 70683063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).