(1S,13R)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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

C26H30FNO — CID 71451253

IUPAC(1S,13R)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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(F)cc4c3C[C@]21C
InChIInChI=1S/C26H30FNO/c1-14(2)23-16-7-11-22-25(3,4)24-18(17-12-15(27)6-9-20(17)28-24)13-26(22,5)19(16)8-10-21(23)29/h6,8-10,12,14,22,28-29H,7,11,13H2,1-5H3/t22-,26+/m0/s1
InChIKeyVMLYYNUZCZQKPD-BKMJKUGQSA-N
MW391.53 g/mol
LogP6.49
Rot. Bonds1

About (1S,13R)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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 71451253) has the molecular formula C26H30FNO and a molecular weight of 391.53 g/mol. Its IUPAC name is (1S,13R)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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 CID71451253
Molecular FormulaC26H30FNO
Molecular Weight391.53 g/mol
Exact Mass391.23
IUPAC Name(1S,13R)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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(F)cc4c3C[C@]21C
InChIInChI=1S/C26H30FNO/c1-14(2)23-16-7-11-22-25(3,4)24-18(17-12-15(27)6-9-20(17)28-24)13-26(22,5)19(16)8-10-21(23)29/h6,8-10,12,14,22,28-29H,7,11,13H2,1-5H3/t22-,26+/m0/s1
InChIKeyVMLYYNUZCZQKPD-BKMJKUGQSA-N
XLogP6.49
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.53
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (1S,13R)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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 71451253) is (1S,13R)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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(F)cc4c3C[C@]21C.
What is the InChIKey of (1S,13R)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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 VMLYYNUZCZQKPD-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H30FNO/c1-14(2)23-16-7-11-22-25(3,4)24-18(17-12-15(27)6-9-20(17)28-24)13-26(22,5)19(16)8-10-21(23)29/h6,8-10,12,14,22,28-29H,7,11,13H2,1-5H3/t22-,26+/m0/s1.
What are the key properties of (1S,13R)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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 391.53 g/mol, XLogP of 6.49, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-6-fluoro-1,12,12-trimethyl-17-propan-2-yl-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 71451253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).