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

C26H36O4S — CID 58859409

IUPAC(1S,4S,5R,9S,10S,12R,13S,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13CC[C@H](C[C@@H]21)[C@H](CS(=O)c1ccccc1)[C@H]3O
InChIInChI=1S/C26H36O4S/c1-24-11-6-12-25(2,23(28)29)20(24)10-14-26-13-9-17(15-21(24)26)19(22(26)27)16-31(30)18-7-4-3-5-8-18/h3-5,7-8,17,19-22,27H,6,9-16H2,1-2H3,(H,28,29)/t17-,19+,20+,21+,22-,24-,25-,26+,31?/m1/s1
InChIKeyDYQVRIAYSABLGP-VUOVMUFFSA-N
MW444.64 g/mol
LogP4.88
Rot. Bonds4

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

(1S,4S,5R,9S,10S,12R,13S,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 58859409) has the molecular formula C26H36O4S and a molecular weight of 444.64 g/mol. Its IUPAC name is (1S,4S,5R,9S,10S,12R,13S,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10S,12R,13S,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID58859409
Molecular FormulaC26H36O4S
Molecular Weight444.64 g/mol
Exact Mass444.23
IUPAC Name(1S,4S,5R,9S,10S,12R,13S,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13CC[C@H](C[C@@H]21)[C@H](CS(=O)c1ccccc1)[C@H]3O
InChIInChI=1S/C26H36O4S/c1-24-11-6-12-25(2,23(28)29)20(24)10-14-26-13-9-17(15-21(24)26)19(22(26)27)16-31(30)18-7-4-3-5-8-18/h3-5,7-8,17,19-22,27H,6,9-16H2,1-2H3,(H,28,29)/t17-,19+,20+,21+,22-,24-,25-,26+,31?/m1/s1
InChIKeyDYQVRIAYSABLGP-VUOVMUFFSA-N
XLogP4.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10S,12R,13S,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10S,12R,13S,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (CID 58859409) is (1S,4S,5R,9S,10S,12R,13S,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10S,12R,13S,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10S,12R,13S,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13CC[C@H](C[C@@H]21)[C@H](CS(=O)c1ccccc1)[C@H]3O.
What is the InChIKey of (1S,4S,5R,9S,10S,12R,13S,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is DYQVRIAYSABLGP-VUOVMUFFSA-N. The full InChI is InChI=1S/C26H36O4S/c1-24-11-6-12-25(2,23(28)29)20(24)10-14-26-13-9-17(15-21(24)26)19(22(26)27)16-31(30)18-7-4-3-5-8-18/h3-5,7-8,17,19-22,27H,6,9-16H2,1-2H3,(H,28,29)/t17-,19+,20+,21+,22-,24-,25-,26+,31?/m1/s1.
What are the key properties of (1S,4S,5R,9S,10S,12R,13S,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10S,12R,13S,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 444.64 g/mol, XLogP of 4.88, 4 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,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 58859409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).