(1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol

C44H50F6O6 — CID 100922219

IUPAC(1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol
SMILESCCCOc1c2cccc1Cc1cc([C@@H](O)C(F)(F)F)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc([C@@H](O)C(F)(F)F)cc(c1OCCC)C2
InChIInChI=1S/C44H50F6O6/c1-5-15-53-37-27-11-9-12-28(37)20-32-24-36(42(52)44(48,49)50)26-34(40(32)56-18-8-4)22-30-14-10-13-29(38(30)54-16-6-2)21-33-25-35(41(51)43(45,46)47)23-31(19-27)39(33)55-17-7-3/h9-14,23-26,41-42,51-52H,5-8,15-22H2,1-4H3/t41-,42-/m1/s1
InChIKeyKZOFTIHACVLZTR-NCRNUEESSA-N
MW788.87 g/mol
LogP10.71
Rot. Bonds14

About (1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol

(1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol (PubChem CID 100922219) has the molecular formula C44H50F6O6 and a molecular weight of 788.87 g/mol. Its IUPAC name is (1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol.

Molecular Properties

Compound Name(1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol
PubChem CID100922219
Molecular FormulaC44H50F6O6
Molecular Weight788.87 g/mol
Exact Mass788.35
IUPAC Name(1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol
SMILESCCCOc1c2cccc1Cc1cc([C@@H](O)C(F)(F)F)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc([C@@H](O)C(F)(F)F)cc(c1OCCC)C2
InChIInChI=1S/C44H50F6O6/c1-5-15-53-37-27-11-9-12-28(37)20-32-24-36(42(52)44(48,49)50)26-34(40(32)56-18-8-4)22-30-14-10-13-29(38(30)54-16-6-2)21-33-25-35(41(51)43(45,46)47)23-31(19-27)39(33)55-17-7-3/h9-14,23-26,41-42,51-52H,5-8,15-22H2,1-4H3/t41-,42-/m1/s1
InChIKeyKZOFTIHACVLZTR-NCRNUEESSA-N
XLogP10.71
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.87
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol?
The IUPAC name of (1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol (CID 100922219) is (1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol.
What is the SMILES notation for (1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol?
The canonical SMILES for (1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol is CCCOc1c2cccc1Cc1cc([C@@H](O)C(F)(F)F)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc([C@@H](O)C(F)(F)F)cc(c1OCCC)C2.
What is the InChIKey of (1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol?
The InChIKey is KZOFTIHACVLZTR-NCRNUEESSA-N. The full InChI is InChI=1S/C44H50F6O6/c1-5-15-53-37-27-11-9-12-28(37)20-32-24-36(42(52)44(48,49)50)26-34(40(32)56-18-8-4)22-30-14-10-13-29(38(30)54-16-6-2)21-33-25-35(41(51)43(45,46)47)23-31(19-27)39(33)55-17-7-3/h9-14,23-26,41-42,51-52H,5-8,15-22H2,1-4H3/t41-,42-/m1/s1.
What are the key properties of (1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol?
(1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol has a molecular weight of 788.87 g/mol, XLogP of 10.71, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2,2-trifluoro-1-[25,26,27,28-tetrapropoxy-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]ethanol is sourced from PubChem (CID 100922219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).