(1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol

C27H30F3NO — CID 71461988

IUPAC(1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol
SMILESCC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)c3[nH]c4ccc(C(F)(F)F)cc4c3C[C@]21C
InChIInChI=1S/C27H30F3NO/c1-14(2)23-16-7-11-22-25(3,4)24-18(13-26(22,5)19(16)8-10-21(23)32)17-12-15(27(28,29)30)6-9-20(17)31-24/h6,8-10,12,14,22,31-32H,7,11,13H2,1-5H3/t22-,26+/m0/s1
InChIKeySHCRZOQIFTVRDS-BKMJKUGQSA-N
MW441.54 g/mol
LogP7.37
Rot. Bonds1

About (1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol

(1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol (PubChem CID 71461988) has the molecular formula C27H30F3NO and a molecular weight of 441.54 g/mol. Its IUPAC name is (1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol.

Molecular Properties

Compound Name(1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol
PubChem CID71461988
Molecular FormulaC27H30F3NO
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name(1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol
SMILESCC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)c3[nH]c4ccc(C(F)(F)F)cc4c3C[C@]21C
InChIInChI=1S/C27H30F3NO/c1-14(2)23-16-7-11-22-25(3,4)24-18(13-26(22,5)19(16)8-10-21(23)32)17-12-15(27(28,29)30)6-9-20(17)31-24/h6,8-10,12,14,22,31-32H,7,11,13H2,1-5H3/t22-,26+/m0/s1
InChIKeySHCRZOQIFTVRDS-BKMJKUGQSA-N
XLogP7.37
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol?
The IUPAC name of (1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol (CID 71461988) is (1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol.
What is the SMILES notation for (1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol?
The canonical SMILES for (1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol is CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)c3[nH]c4ccc(C(F)(F)F)cc4c3C[C@]21C.
What is the InChIKey of (1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol?
The InChIKey is SHCRZOQIFTVRDS-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H30F3NO/c1-14(2)23-16-7-11-22-25(3,4)24-18(13-26(22,5)19(16)8-10-21(23)32)17-12-15(27(28,29)30)6-9-20(17)31-24/h6,8-10,12,14,22,31-32H,7,11,13H2,1-5H3/t22-,26+/m0/s1.
What are the key properties of (1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol?
(1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol has a molecular weight of 441.54 g/mol, XLogP of 7.37, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-1,12,12-trimethyl-17-propan-2-yl-6-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol is sourced from PubChem (CID 71461988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).