1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol

C25H37F2N3O — CID 162620352

IUPAC1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol
SMILESCc1cnn(CC(O)[C@H]2[C@@H]3[C@H](C4C5CC[C@@H]6C[C@@H](C)CCC6[C@H]5CC[C@@]42C)C3(F)F)n1
InChIInChI=1S/C25H37F2N3O/c1-13-4-6-16-15(10-13)5-7-18-17(16)8-9-24(3)20(18)22-23(25(22,26)27)21(24)19(31)12-30-28-11-14(2)29-30/h11,13,15-23,31H,4-10,12H2,1-3H3/t13-,15+,16?,17+,18?,19?,20?,21-,22-,23+,24-/m0/s1
InChIKeyKUTATGULDRJSJL-MCQYSCINSA-N
MW433.59 g/mol
LogP4.95
Rot. Bonds3

About 1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol

1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol (PubChem CID 162620352) has the molecular formula C25H37F2N3O and a molecular weight of 433.59 g/mol. Its IUPAC name is 1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol.

Molecular Properties

Compound Name1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol
PubChem CID162620352
Molecular FormulaC25H37F2N3O
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Name1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol
SMILESCc1cnn(CC(O)[C@H]2[C@@H]3[C@H](C4C5CC[C@@H]6C[C@@H](C)CCC6[C@H]5CC[C@@]42C)C3(F)F)n1
InChIInChI=1S/C25H37F2N3O/c1-13-4-6-16-15(10-13)5-7-18-17(16)8-9-24(3)20(18)22-23(25(22,26)27)21(24)19(31)12-30-28-11-14(2)29-30/h11,13,15-23,31H,4-10,12H2,1-3H3/t13-,15+,16?,17+,18?,19?,20?,21-,22-,23+,24-/m0/s1
InChIKeyKUTATGULDRJSJL-MCQYSCINSA-N
XLogP4.95
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol?
The IUPAC name of 1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol (CID 162620352) is 1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol.
What is the SMILES notation for 1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol?
The canonical SMILES for 1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol is Cc1cnn(CC(O)[C@H]2[C@@H]3[C@H](C4C5CC[C@@H]6C[C@@H](C)CCC6[C@H]5CC[C@@]42C)C3(F)F)n1.
What is the InChIKey of 1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol?
The InChIKey is KUTATGULDRJSJL-MCQYSCINSA-N. The full InChI is InChI=1S/C25H37F2N3O/c1-13-4-6-16-15(10-13)5-7-18-17(16)8-9-24(3)20(18)22-23(25(22,26)27)21(24)19(31)12-30-28-11-14(2)29-30/h11,13,15-23,31H,4-10,12H2,1-3H3/t13-,15+,16?,17+,18?,19?,20?,21-,22-,23+,24-/m0/s1.
What are the key properties of 1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol?
1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol has a molecular weight of 433.59 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol is sourced from PubChem (CID 162620352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).