CID 176593800

C31H41FN6O6 — CID 176593800

IUPAC—
SMILESC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1n(C)c(=O)n2[C@@H]1CCOC1)[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C31H41FN6O6/c1-18(22-15-19(32)16-36(22)2)43-28-23-27(38(29(39)37(23)3)20-8-12-40-17-20)33-26(34-28)24-21-7-6-10-30(25(21)35-44-24)9-4-5-11-31(30)41-13-14-42-31/h18-20,22H,4-17H2,1-3H3/t18-,19-,20+,22-,30-/m0/s1
InChIKeyNIOSKIREGLFIBU-DBQCEMTBSA-N
MW612.70 g/mol
LogP3.45
Rot. Bonds5

About CID 176593800

CID 176593800 (PubChem CID 176593800) has the molecular formula C31H41FN6O6 and a molecular weight of 612.70 g/mol.

Molecular Properties

Compound NameCID 176593800
PubChem CID176593800
Molecular FormulaC31H41FN6O6
Molecular Weight612.70 g/mol
Exact Mass612.31
IUPAC Name—
SMILESC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1n(C)c(=O)n2[C@@H]1CCOC1)[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C31H41FN6O6/c1-18(22-15-19(32)16-36(22)2)43-28-23-27(38(29(39)37(23)3)20-8-12-40-17-20)33-26(34-28)24-21-7-6-10-30(25(21)35-44-24)9-4-5-11-31(30)41-13-14-42-31/h18-20,22H,4-17H2,1-3H3/t18-,19-,20+,22-,30-/m0/s1
InChIKeyNIOSKIREGLFIBU-DBQCEMTBSA-N
XLogP3.45
TPSA118.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 176593800?
The IUPAC name of CID 176593800 (CID 176593800) is not available.
What is the SMILES notation for CID 176593800?
The canonical SMILES for CID 176593800 is C[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1n(C)c(=O)n2[C@@H]1CCOC1)[C@@H]1C[C@H](F)CN1C.
What is the InChIKey of CID 176593800?
The InChIKey is NIOSKIREGLFIBU-DBQCEMTBSA-N. The full InChI is InChI=1S/C31H41FN6O6/c1-18(22-15-19(32)16-36(22)2)43-28-23-27(38(29(39)37(23)3)20-8-12-40-17-20)33-26(34-28)24-21-7-6-10-30(25(21)35-44-24)9-4-5-11-31(30)41-13-14-42-31/h18-20,22H,4-17H2,1-3H3/t18-,19-,20+,22-,30-/m0/s1.
What are the key properties of CID 176593800?
CID 176593800 has a molecular weight of 612.70 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176593800 is sourced from PubChem (CID 176593800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).