(20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene

C27H31F3N7OP — CID 170129297

IUPAC(20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene
SMILESCP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CC[C@@H](C1)NCCCCn1cncc1-2
InChIInChI=1S/C27H31F3N7OP/c1-39(2,38)25-19-8-7-18-20(12-33-24(18)25)23-21(27(28,29)30)13-34-26(36-23)35-17-6-5-16(11-17)32-9-3-4-10-37-15-31-14-22(19)37/h7-8,12-17,32-33H,3-6,9-11H2,1-2H3,(H,34,35,36)/t16-,17-/m0/s1
InChIKeyIFHIQHOXWZURCB-IRXDYDNUSA-N
MW557.56 g/mol
LogP5.47
Rot. Bonds1

About (20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene

(20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene (PubChem CID 170129297) has the molecular formula C27H31F3N7OP and a molecular weight of 557.56 g/mol. Its IUPAC name is (20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene.

Molecular Properties

Compound Name(20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene
PubChem CID170129297
Molecular FormulaC27H31F3N7OP
Molecular Weight557.56 g/mol
Exact Mass557.23
IUPAC Name(20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene
SMILESCP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CC[C@@H](C1)NCCCCn1cncc1-2
InChIInChI=1S/C27H31F3N7OP/c1-39(2,38)25-19-8-7-18-20(12-33-24(18)25)23-21(27(28,29)30)13-34-26(36-23)35-17-6-5-16(11-17)32-9-3-4-10-37-15-31-14-22(19)37/h7-8,12-17,32-33H,3-6,9-11H2,1-2H3,(H,34,35,36)/t16-,17-/m0/s1
InChIKeyIFHIQHOXWZURCB-IRXDYDNUSA-N
XLogP5.47
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.56
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene?
The IUPAC name of (20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene (CID 170129297) is (20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene.
What is the SMILES notation for (20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene?
The canonical SMILES for (20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene is CP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CC[C@@H](C1)NCCCCn1cncc1-2.
What is the InChIKey of (20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene?
The InChIKey is IFHIQHOXWZURCB-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H31F3N7OP/c1-39(2,38)25-19-8-7-18-20(12-33-24(18)25)23-21(27(28,29)30)13-34-26(36-23)35-17-6-5-16(11-17)32-9-3-4-10-37-15-31-14-22(19)37/h7-8,12-17,32-33H,3-6,9-11H2,1-2H3,(H,34,35,36)/t16-,17-/m0/s1.
What are the key properties of (20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene?
(20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene has a molecular weight of 557.56 g/mol, XLogP of 5.47, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene is sourced from PubChem (CID 170129297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).