CID 59835318

C27H36FN2O6+ — CID 59835318

IUPAC—
SMILESCC(=O)n1cc2c([nH+]1)C=C1CC[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/C27H35FN2O6/c1-15-7-20-19-6-5-18-8-21-17(11-30(29-21)16(2)31)9-23(18,3)26(19,28)22(32)10-24(20,4)27(15)25(35-14-36-27)12-33-13-34-25/h8,11,15,19-20,22,32H,5-7,9-10,12-14H2,1-4H3/p+1/t15-,19+,20+,22+,23+,24+,25?,26+,27-/m1/s1
InChIKeyQJDFTJVPQSGUPC-BVBVZNBCSA-O
MW503.59 g/mol
LogP2.90
Rot. Bonds

About CID 59835318

CID 59835318 (PubChem CID 59835318) has the molecular formula C27H36FN2O6+ and a molecular weight of 503.59 g/mol.

Molecular Properties

Compound NameCID 59835318
PubChem CID59835318
Molecular FormulaC27H36FN2O6+
Molecular Weight503.59 g/mol
Exact Mass503.26
IUPAC Name—
SMILESCC(=O)n1cc2c([nH+]1)C=C1CC[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/C27H35FN2O6/c1-15-7-20-19-6-5-18-8-21-17(11-30(29-21)16(2)31)9-23(18,3)26(19,28)22(32)10-24(20,4)27(15)25(35-14-36-27)12-33-13-34-25/h8,11,15,19-20,22,32H,5-7,9-10,12-14H2,1-4H3/p+1/t15-,19+,20+,22+,23+,24+,25?,26+,27-/m1/s1
InChIKeyQJDFTJVPQSGUPC-BVBVZNBCSA-O
XLogP2.90
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 59835318?
The IUPAC name of CID 59835318 (CID 59835318) is not available.
What is the SMILES notation for CID 59835318?
The canonical SMILES for CID 59835318 is CC(=O)n1cc2c([nH+]1)C=C1CC[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 59835318?
The InChIKey is QJDFTJVPQSGUPC-BVBVZNBCSA-O. The full InChI is InChI=1S/C27H35FN2O6/c1-15-7-20-19-6-5-18-8-21-17(11-30(29-21)16(2)31)9-23(18,3)26(19,28)22(32)10-24(20,4)27(15)25(35-14-36-27)12-33-13-34-25/h8,11,15,19-20,22,32H,5-7,9-10,12-14H2,1-4H3/p+1/t15-,19+,20+,22+,23+,24+,25?,26+,27-/m1/s1.
What are the key properties of CID 59835318?
CID 59835318 has a molecular weight of 503.59 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59835318 is sourced from PubChem (CID 59835318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).