(1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol

C20H34O3 — CID 98063176

IUPAC(1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol
SMILESCC1(C)C[C@@H](O)C[C@@]2(C)[C@H]1[C@@H](O)C[C@]13C[C@@H](CC[C@@H]12)[C@@](C)(O)C3
InChIInChI=1S/C20H34O3/c1-17(2)8-13(21)9-18(3)15-6-5-12-7-20(15,11-19(12,4)23)10-14(22)16(17)18/h12-16,21-23H,5-11H2,1-4H3/t12-,13-,14+,15-,16+,18-,19+,20+/m1/s1
InChIKeyMGTDZPRNONHJLG-FCHSEPQJSA-N
MW322.49 g/mol
LogP3.11
Rot. Bonds

About (1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol

(1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol (PubChem CID 98063176) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol.

Molecular Properties

Compound Name(1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol
PubChem CID98063176
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol
SMILESCC1(C)C[C@@H](O)C[C@@]2(C)[C@H]1[C@@H](O)C[C@]13C[C@@H](CC[C@@H]12)[C@@](C)(O)C3
InChIInChI=1S/C20H34O3/c1-17(2)8-13(21)9-18(3)15-6-5-12-7-20(15,11-19(12,4)23)10-14(22)16(17)18/h12-16,21-23H,5-11H2,1-4H3/t12-,13-,14+,15-,16+,18-,19+,20+/m1/s1
InChIKeyMGTDZPRNONHJLG-FCHSEPQJSA-N
XLogP3.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol with MolForge

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Related Compounds

(1R,3R,4R,7R,9S,10R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol
CID 171156793
(1S,4R,9S,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 162952057
(1R,4S,9S,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 22295571
(1R,4R,6S,9R,10S,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162948206
(1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol
CID 53230112
(1S,2R,5R,6R,8R,10S,13R,17S)-6-hydroxy-13-(hydroxymethyl)-1,6-dimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
CID 101289560
methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 578772
(1S,1'S,2R,4S,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol
CID 124865438
(1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol
CID 11878674
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4R,5S,7R,9R,10R,13R,14R)-14-hydroxy-5,9,14-trimethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol
CID 102375874
(1R,3R,4R,6S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14-tetrol
CID 44559345
(4R,9R,10R,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 5318783

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol?
The IUPAC name of (1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol (CID 98063176) is (1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol.
What is the SMILES notation for (1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol?
The canonical SMILES for (1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol is CC1(C)C[C@@H](O)C[C@@]2(C)[C@H]1[C@@H](O)C[C@]13C[C@@H](CC[C@@H]12)[C@@](C)(O)C3.
What is the InChIKey of (1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol?
The InChIKey is MGTDZPRNONHJLG-FCHSEPQJSA-N. The full InChI is InChI=1S/C20H34O3/c1-17(2)8-13(21)9-18(3)15-6-5-12-7-20(15,11-19(12,4)23)10-14(22)16(17)18/h12-16,21-23H,5-11H2,1-4H3/t12-,13-,14+,15-,16+,18-,19+,20+/m1/s1.
What are the key properties of (1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol?
(1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol has a molecular weight of 322.49 g/mol, XLogP of 3.11, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol is sourced from PubChem (CID 98063176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).