(5R,6R,11R,12S,16R,18S)-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 162589615

IUPAC(5R,6R,11R,12S,16R,18S)-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]1CC(CNCC(F)(F)F)OC2[C@H]1C1(C)CCC34CC35CC[C@H](O)C(C)(C)[C@@H]5CCC4[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-MLDQPKSASA-N
MW513.69 g/mol
LogP5.31
Rot. Bonds3

About (5R,6R,11R,12S,16R,18S)-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

(5R,6R,11R,12S,16R,18S)-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 162589615) has the molecular formula C29H46F3NO3 and a molecular weight of 513.69 g/mol. Its IUPAC name is (5R,6R,11R,12S,16R,18S)-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(5R,6R,11R,12S,16R,18S)-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 CID162589615
Molecular FormulaC29H46F3NO3
Molecular Weight513.69 g/mol
Exact Mass513.34
IUPAC Name(5R,6R,11R,12S,16R,18S)-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]1CC(CNCC(F)(F)F)OC2[C@H]1C1(C)CCC34CC35CC[C@H](O)C(C)(C)[C@@H]5CCC4[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-MLDQPKSASA-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 (5R,6R,11R,12S,16R,18S)-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 (5R,6R,11R,12S,16R,18S)-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 (5R,6R,11R,12S,16R,18S)-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 162589615) is (5R,6R,11R,12S,16R,18S)-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 (5R,6R,11R,12S,16R,18S)-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 (5R,6R,11R,12S,16R,18S)-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]1CC(CNCC(F)(F)F)OC2[C@H]1C1(C)CCC34CC35CC[C@H](O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O.
What is the InChIKey of (5R,6R,11R,12S,16R,18S)-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-MLDQPKSASA-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 (5R,6R,11R,12S,16R,18S)-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?
(5R,6R,11R,12S,16R,18S)-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 (5R,6R,11R,12S,16R,18S)-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 162589615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).