CID 70840050

C31H38F2O4 — CID 70840050

IUPAC—
SMILESCc1ccc([C@H]2C[C@@]3(C)C(CC[C@]34OCCC4=C(F)F)C3CC[C@@]4(O)CC5(CCC4=C32)OCCO5)cc1
InChIInChI=1S/C31H38F2O4/c1-19-3-5-20(6-4-19)22-17-28(2)23(9-13-31(28)25(27(32)33)10-14-37-31)21-7-11-29(34)18-30(35-15-16-36-30)12-8-24(29)26(21)22/h3-6,21-23,34H,7-18H2,1-2H3/t21?,22-,23?,28+,29-,31-/m1/s1
InChIKeySLNPYMXBGPWDAY-QMSUUEJUSA-N
MW512.64 g/mol
LogP6.57
Rot. Bonds1

About CID 70840050

CID 70840050 (PubChem CID 70840050) has the molecular formula C31H38F2O4 and a molecular weight of 512.64 g/mol.

Molecular Properties

Compound NameCID 70840050
PubChem CID70840050
Molecular FormulaC31H38F2O4
Molecular Weight512.64 g/mol
Exact Mass512.27
IUPAC Name—
SMILESCc1ccc([C@H]2C[C@@]3(C)C(CC[C@]34OCCC4=C(F)F)C3CC[C@@]4(O)CC5(CCC4=C32)OCCO5)cc1
InChIInChI=1S/C31H38F2O4/c1-19-3-5-20(6-4-19)22-17-28(2)23(9-13-31(28)25(27(32)33)10-14-37-31)21-7-11-29(34)18-30(35-15-16-36-30)12-8-24(29)26(21)22/h3-6,21-23,34H,7-18H2,1-2H3/t21?,22-,23?,28+,29-,31-/m1/s1
InChIKeySLNPYMXBGPWDAY-QMSUUEJUSA-N
XLogP6.57
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70840050?
The IUPAC name of CID 70840050 (CID 70840050) is not available.
What is the SMILES notation for CID 70840050?
The canonical SMILES for CID 70840050 is Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@]34OCCC4=C(F)F)C3CC[C@@]4(O)CC5(CCC4=C32)OCCO5)cc1.
What is the InChIKey of CID 70840050?
The InChIKey is SLNPYMXBGPWDAY-QMSUUEJUSA-N. The full InChI is InChI=1S/C31H38F2O4/c1-19-3-5-20(6-4-19)22-17-28(2)23(9-13-31(28)25(27(32)33)10-14-37-31)21-7-11-29(34)18-30(35-15-16-36-30)12-8-24(29)26(21)22/h3-6,21-23,34H,7-18H2,1-2H3/t21?,22-,23?,28+,29-,31-/m1/s1.
What are the key properties of CID 70840050?
CID 70840050 has a molecular weight of 512.64 g/mol, XLogP of 6.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70840050 is sourced from PubChem (CID 70840050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).