(1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate

C27H24F3NO8 — CID 11353316

IUPAC(1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate
SMILESCOc1cc2c(cc1O)C[C@@H]1c3cc(O)c(O)cc3C[C@H]3c4cc(O)c(O)cc4CC[N@@+]213.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H23NO6.C2HF3O2/c1-32-25-11-17-14(8-24(25)31)5-19-16-10-23(30)21(28)7-13(16)4-18-15-9-22(29)20(27)6-12(15)2-3-26(17,18)19;3-2(4,5)1(6)7/h6-11,18-19H,2-5H2,1H3,(H4-,27,28,29,30,31);(H,6,7)/t18-,19+,26-;/m0./s1
InChIKeyMYYPZJCCSUNJKI-OCKLZYFZSA-N
MW547.48 g/mol
LogP2.98
Rot. Bonds1

About (1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate

(1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate (PubChem CID 11353316) has the molecular formula C27H24F3NO8 and a molecular weight of 547.48 g/mol. Its IUPAC name is (1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate
PubChem CID11353316
Molecular FormulaC27H24F3NO8
Molecular Weight547.48 g/mol
Exact Mass547.15
IUPAC Name(1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate
SMILESCOc1cc2c(cc1O)C[C@@H]1c3cc(O)c(O)cc3C[C@H]3c4cc(O)c(O)cc4CC[N@@+]213.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H23NO6.C2HF3O2/c1-32-25-11-17-14(8-24(25)31)5-19-16-10-23(30)21(28)7-13(16)4-18-15-9-22(29)20(27)6-12(15)2-3-26(17,18)19;3-2(4,5)1(6)7/h6-11,18-19H,2-5H2,1H3,(H4-,27,28,29,30,31);(H,6,7)/t18-,19+,26-;/m0./s1
InChIKeyMYYPZJCCSUNJKI-OCKLZYFZSA-N
XLogP2.98
TPSA150.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.48
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate?
The IUPAC name of (1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate (CID 11353316) is (1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate.
What is the SMILES notation for (1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate?
The canonical SMILES for (1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate is COc1cc2c(cc1O)C[C@@H]1c3cc(O)c(O)cc3C[C@H]3c4cc(O)c(O)cc4CC[N@@+]213.O=C([O-])C(F)(F)F.
What is the InChIKey of (1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate?
The InChIKey is MYYPZJCCSUNJKI-OCKLZYFZSA-N. The full InChI is InChI=1S/C25H23NO6.C2HF3O2/c1-32-25-11-17-14(8-24(25)31)5-19-16-10-23(30)21(28)7-13(16)4-18-15-9-22(29)20(27)6-12(15)2-3-26(17,18)19;3-2(4,5)1(6)7/h6-11,18-19H,2-5H2,1H3,(H4-,27,28,29,30,31);(H,6,7)/t18-,19+,26-;/m0./s1.
What are the key properties of (1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate?
(1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate has a molecular weight of 547.48 g/mol, XLogP of 2.98, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol;2,2,2-trifluoroacetate is sourced from PubChem (CID 11353316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).