CID 58600675

C33H40F2N2O5 — CID 58600675

IUPAC—
SMILESCc1ccccc1Cn1ncc2c1C=C1[C@@H](F)C[C@H]3[C@@H]4C[C@H](C)[C@@]5(OCOC56COCO6)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]1(C)C2
InChIInChI=1S/C33H40F2N2O5/c1-19-7-5-6-8-21(19)15-37-27-11-25-26(34)10-24-23-9-20(2)33(31(41-18-42-33)16-39-17-40-31)30(23,4)13-28(38)32(24,35)29(25,3)12-22(27)14-36-37/h5-8,11,14,20,23-24,26,28,38H,9-10,12-13,15-18H2,1-4H3/t20-,23-,24-,26-,28-,29-,30-,31?,32-,33+/m0/s1
InChIKeyDZLBLSLYZIIRLR-FHNGJLEXSA-N
MW582.69 g/mol
LogP5.12
Rot. Bonds2

About CID 58600675

CID 58600675 (PubChem CID 58600675) has the molecular formula C33H40F2N2O5 and a molecular weight of 582.69 g/mol.

Molecular Properties

Compound NameCID 58600675
PubChem CID58600675
Molecular FormulaC33H40F2N2O5
Molecular Weight582.69 g/mol
Exact Mass582.29
IUPAC Name—
SMILESCc1ccccc1Cn1ncc2c1C=C1[C@@H](F)C[C@H]3[C@@H]4C[C@H](C)[C@@]5(OCOC56COCO6)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]1(C)C2
InChIInChI=1S/C33H40F2N2O5/c1-19-7-5-6-8-21(19)15-37-27-11-25-26(34)10-24-23-9-20(2)33(31(41-18-42-33)16-39-17-40-31)30(23,4)13-28(38)32(24,35)29(25,3)12-22(27)14-36-37/h5-8,11,14,20,23-24,26,28,38H,9-10,12-13,15-18H2,1-4H3/t20-,23-,24-,26-,28-,29-,30-,31?,32-,33+/m0/s1
InChIKeyDZLBLSLYZIIRLR-FHNGJLEXSA-N
XLogP5.12
TPSA74.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 58600675?
The IUPAC name of CID 58600675 (CID 58600675) is not available.
What is the SMILES notation for CID 58600675?
The canonical SMILES for CID 58600675 is Cc1ccccc1Cn1ncc2c1C=C1[C@@H](F)C[C@H]3[C@@H]4C[C@H](C)[C@@]5(OCOC56COCO6)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]1(C)C2.
What is the InChIKey of CID 58600675?
The InChIKey is DZLBLSLYZIIRLR-FHNGJLEXSA-N. The full InChI is InChI=1S/C33H40F2N2O5/c1-19-7-5-6-8-21(19)15-37-27-11-25-26(34)10-24-23-9-20(2)33(31(41-18-42-33)16-39-17-40-31)30(23,4)13-28(38)32(24,35)29(25,3)12-22(27)14-36-37/h5-8,11,14,20,23-24,26,28,38H,9-10,12-13,15-18H2,1-4H3/t20-,23-,24-,26-,28-,29-,30-,31?,32-,33+/m0/s1.
What are the key properties of CID 58600675?
CID 58600675 has a molecular weight of 582.69 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58600675 is sourced from PubChem (CID 58600675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).