(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol

C29H46F3NO3 — CID 58469422

IUPAC(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
SMILESC[C@@H]1C[C@H](CNCC(F)(F)F)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O)C(C)(C)C5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C29H46F3NO3/c1-16-12-17(13-33-15-29(30,31)32)36-22-21(16)25(4)10-11-28-14-27(28)9-8-20(34)24(2,3)18(27)6-7-19(28)26(25,5)23(22)35/h16-23,33-35H,6-15H2,1-5H3/t16-,17-,18?,19?,20+,21+,22+,23+,25-,26-,27-,28+/m1/s1
InChIKeyUGXQKYAIJLOWCO-ARBZHLJTSA-N
MW513.69 g/mol
LogP5.31
Rot. Bonds3

About (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol

(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol (PubChem CID 58469422) has the molecular formula C29H46F3NO3 and a molecular weight of 513.69 g/mol. Its IUPAC name is (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol.

Molecular Properties

Compound Name(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
PubChem CID58469422
Molecular FormulaC29H46F3NO3
Molecular Weight513.69 g/mol
Exact Mass513.34
IUPAC Name(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
SMILESC[C@@H]1C[C@H](CNCC(F)(F)F)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O)C(C)(C)C5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C29H46F3NO3/c1-16-12-17(13-33-15-29(30,31)32)36-22-21(16)25(4)10-11-28-14-27(28)9-8-20(34)24(2,3)18(27)6-7-19(28)26(25,5)23(22)35/h16-23,33-35H,6-15H2,1-5H3/t16-,17-,18?,19?,20+,21+,22+,23+,25-,26-,27-,28+/m1/s1
InChIKeyUGXQKYAIJLOWCO-ARBZHLJTSA-N
XLogP5.31
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
The IUPAC name of (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol (CID 58469422) is (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol.
What is the SMILES notation for (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
The canonical SMILES for (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol is C[C@@H]1C[C@H](CNCC(F)(F)F)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O)C(C)(C)C5CCC4[C@]1(C)[C@H]2O.
What is the InChIKey of (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
The InChIKey is UGXQKYAIJLOWCO-ARBZHLJTSA-N. The full InChI is InChI=1S/C29H46F3NO3/c1-16-12-17(13-33-15-29(30,31)32)36-22-21(16)25(4)10-11-28-14-27(28)9-8-20(34)24(2,3)18(27)6-7-19(28)26(25,5)23(22)35/h16-23,33-35H,6-15H2,1-5H3/t16-,17-,18?,19?,20+,21+,22+,23+,25-,26-,27-,28+/m1/s1.
What are the key properties of (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol?
(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol has a molecular weight of 513.69 g/mol, XLogP of 5.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-4,6,12,17,17-pentamethyl-8-[(2,2,2-trifluoroethylamino)methyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol is sourced from PubChem (CID 58469422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).