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

C26H36O3S — CID 58859313

IUPAC(1S,4S,5R,9S,10S,12R,13S,14R)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)tetracyclo[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](CSc1ccccc1)[C@H]3O
InChIInChI=1S/C26H36O3S/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)16-30-18-7-4-3-5-8-18/h3-5,7-8,17,19-22,27H,6,9-16H2,1-2H3,(H,28,29)/t17-,19+,20+,21+,22-,24-,25-,26+/m1/s1
InChIKeyMMTKRZFCKGIJQQ-SJTQCXMFSA-N
MW428.64 g/mol
LogP5.86
Rot. Bonds4

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

(1S,4S,5R,9S,10S,12R,13S,14R)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 58859313) has the molecular formula C26H36O3S and a molecular weight of 428.64 g/mol. Its IUPAC name is (1S,4S,5R,9S,10S,12R,13S,14R)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10S,12R,13S,14R)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID58859313
Molecular FormulaC26H36O3S
Molecular Weight428.64 g/mol
Exact Mass428.24
IUPAC Name(1S,4S,5R,9S,10S,12R,13S,14R)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)tetracyclo[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](CSc1ccccc1)[C@H]3O
InChIInChI=1S/C26H36O3S/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)16-30-18-7-4-3-5-8-18/h3-5,7-8,17,19-22,27H,6,9-16H2,1-2H3,(H,28,29)/t17-,19+,20+,21+,22-,24-,25-,26+/m1/s1
InChIKeyMMTKRZFCKGIJQQ-SJTQCXMFSA-N
XLogP5.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate
CID 118718440
[(2R,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate
CID 118718445
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 76335486
4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-phenylsulfanylethyl]-2H-furan-5-one
CID 145990310
(2S,4aS,6aR,6aS,6bR,8aR,10R,11E,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11-[(4-methylsulfanylphenyl)methylidene]-13-oxo-1,3,4,5,6,6a,7,8,8a,10,12,14b-dodecahydropicene-2-carboxylic acid
CID 168299093
(2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-11-[(4-methylsulfanylphenyl)methylidene]-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
CID 168299570
methyl (3aS,5aR,7E,9aR)-6-hydroxy-6-[methoxy(phenylsulfanyl)methyl]-5a-methyl-1-propan-2-yl-7-(propylsulfanylmethylidene)-3,4,5,8,9,9a-hexahydro-2H-cyclopenta[a]naphthalene-3a-carboxylate
CID 68403133
10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 494682
[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-phenylsulfanylcarbonyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134871063
[(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 135050585
(3r,3Ar,8ar,9ar)-8a-methyl-5-methylene-3-[(phenylthio)methyl]decahydronaphtho[2,3-b]furan-2(3h)-one
CID 146015102
(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 90662570

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10S,12R,13S,14R)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10S,12R,13S,14R)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (CID 58859313) is (1S,4S,5R,9S,10S,12R,13S,14R)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)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,14R)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10S,12R,13S,14R)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)tetracyclo[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](CSc1ccccc1)[C@H]3O.
What is the InChIKey of (1S,4S,5R,9S,10S,12R,13S,14R)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is MMTKRZFCKGIJQQ-SJTQCXMFSA-N. The full InChI is InChI=1S/C26H36O3S/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)16-30-18-7-4-3-5-8-18/h3-5,7-8,17,19-22,27H,6,9-16H2,1-2H3,(H,28,29)/t17-,19+,20+,21+,22-,24-,25-,26+/m1/s1.
What are the key properties of (1S,4S,5R,9S,10S,12R,13S,14R)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10S,12R,13S,14R)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 428.64 g/mol, XLogP of 5.86, 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)-14-hydroxy-5,9-dimethyl-13-(phenylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 58859313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).