(1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol

C38H58F6N2O8 — CID 89166947

IUPAC(1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol
SMILESC[C@@H]1CC[C@@H](/C(CN2CCN(CCOCC3=C(C(F)(F)F)O[C@@H]4OC(C)(O)CC[C@H]5[C@H](C)CC[C@@H]3[C@@]45O)CC2)=C(\O)C(F)(F)F)[C@@]2(O)CO[C@@H](C)CC[C@@H]12
InChIInChI=1S/C38H58F6N2O8/c1-22-5-8-29(35(49)21-52-24(3)7-10-27(22)35)25(31(47)37(39,40)41)19-46-15-13-45(14-16-46)17-18-51-20-26-30-9-6-23(2)28-11-12-34(4,48)54-33(36(28,30)50)53-32(26)38(42,43)44/h22-24,27-30,33,47-50H,5-21H2,1-4H3/b31-25-/t22-,23-,24+,27+,28+,29+,30+,33-,34?,35-,36-/m1/s1
InChIKeyTWQPHQARSKQLHH-BHHVLKGISA-N
MW784.88 g/mol
LogP5.67
Rot. Bonds8

About (1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol

(1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol (PubChem CID 89166947) has the molecular formula C38H58F6N2O8 and a molecular weight of 784.88 g/mol. Its IUPAC name is (1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol.

Molecular Properties

Compound Name(1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol
PubChem CID89166947
Molecular FormulaC38H58F6N2O8
Molecular Weight784.88 g/mol
Exact Mass784.41
IUPAC Name(1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol
SMILESC[C@@H]1CC[C@@H](/C(CN2CCN(CCOCC3=C(C(F)(F)F)O[C@@H]4OC(C)(O)CC[C@H]5[C@H](C)CC[C@@H]3[C@@]45O)CC2)=C(\O)C(F)(F)F)[C@@]2(O)CO[C@@H](C)CC[C@@H]12
InChIInChI=1S/C38H58F6N2O8/c1-22-5-8-29(35(49)21-52-24(3)7-10-27(22)35)25(31(47)37(39,40)41)19-46-15-13-45(14-16-46)17-18-51-20-26-30-9-6-23(2)28-11-12-34(4,48)54-33(36(28,30)50)53-32(26)38(42,43)44/h22-24,27-30,33,47-50H,5-21H2,1-4H3/b31-25-/t22-,23-,24+,27+,28+,29+,30+,33-,34?,35-,36-/m1/s1
InChIKeyTWQPHQARSKQLHH-BHHVLKGISA-N
XLogP5.67
TPSA124.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.88
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol?
The IUPAC name of (1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol (CID 89166947) is (1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol.
What is the SMILES notation for (1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol?
The canonical SMILES for (1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol is C[C@@H]1CC[C@@H](/C(CN2CCN(CCOCC3=C(C(F)(F)F)O[C@@H]4OC(C)(O)CC[C@H]5[C@H](C)CC[C@@H]3[C@@]45O)CC2)=C(\O)C(F)(F)F)[C@@]2(O)CO[C@@H](C)CC[C@@H]12.
What is the InChIKey of (1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol?
The InChIKey is TWQPHQARSKQLHH-BHHVLKGISA-N. The full InChI is InChI=1S/C38H58F6N2O8/c1-22-5-8-29(35(49)21-52-24(3)7-10-27(22)35)25(31(47)37(39,40)41)19-46-15-13-45(14-16-46)17-18-51-20-26-30-9-6-23(2)28-11-12-34(4,48)54-33(36(28,30)50)53-32(26)38(42,43)44/h22-24,27-30,33,47-50H,5-21H2,1-4H3/b31-25-/t22-,23-,24+,27+,28+,29+,30+,33-,34?,35-,36-/m1/s1.
What are the key properties of (1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol?
(1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol has a molecular weight of 784.88 g/mol, XLogP of 5.67, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8R,9S,14R)-4-[2-[4-[(E)-2-[(3S,5aS,6R,9S,9aR)-9a-hydroxy-3,6-dimethyl-3,4,5,5a,6,7,8,9-octahydro-1H-benzo[c]oxepin-9-yl]-4,4,4-trifluoro-3-hydroxybut-2-enyl]piperazin-1-yl]ethoxymethyl]-8,12-dimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradec-3-ene-12,14-diol is sourced from PubChem (CID 89166947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).