CID 139048827

C36H42O6 — CID 139048827

IUPAC—
SMILESCCC/C=C1\OC(=O)C2=C1CC[C@@H]1[C@@H]3CCC4=C(C(=O)O[C@@]45[C@H](CCC)[C@@H](CCC)[C@@]54OC(=O)C5=C4CCC=C5)[C@@H]3[C@H]21
InChIInChI=1S/C36H42O6/c1-4-7-14-27-22-16-15-19-20-17-18-26-31(29(20)28(19)30(22)33(38)40-27)34(39)42-36(26)25(11-6-3)24(10-5-2)35(36)23-13-9-8-12-21(23)32(37)41-35/h8,12,14,19-20,24-25,28-29H,4-7,9-11,13,15-18H2,1-3H3/b27-14-/t19-,20+,24-,25-,28-,29+,35-,36+/m1/s1
InChIKeyLCFSNWRFLLDWMT-SUOPZBGLSA-N
MW570.73 g/mol
LogP6.97
Rot. Bonds6

About CID 139048827

CID 139048827 (PubChem CID 139048827) has the molecular formula C36H42O6 and a molecular weight of 570.73 g/mol.

Molecular Properties

Compound NameCID 139048827
PubChem CID139048827
Molecular FormulaC36H42O6
Molecular Weight570.73 g/mol
Exact Mass570.30
IUPAC Name—
SMILESCCC/C=C1\OC(=O)C2=C1CC[C@@H]1[C@@H]3CCC4=C(C(=O)O[C@@]45[C@H](CCC)[C@@H](CCC)[C@@]54OC(=O)C5=C4CCC=C5)[C@@H]3[C@H]21
InChIInChI=1S/C36H42O6/c1-4-7-14-27-22-16-15-19-20-17-18-26-31(29(20)28(19)30(22)33(38)40-27)34(39)42-36(26)25(11-6-3)24(10-5-2)35(36)23-13-9-8-12-21(23)32(37)41-35/h8,12,14,19-20,24-25,28-29H,4-7,9-11,13,15-18H2,1-3H3/b27-14-/t19-,20+,24-,25-,28-,29+,35-,36+/m1/s1
InChIKeyLCFSNWRFLLDWMT-SUOPZBGLSA-N
XLogP6.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139048827?
The IUPAC name of CID 139048827 (CID 139048827) is not available.
What is the SMILES notation for CID 139048827?
The canonical SMILES for CID 139048827 is CCC/C=C1\OC(=O)C2=C1CC[C@@H]1[C@@H]3CCC4=C(C(=O)O[C@@]45[C@H](CCC)[C@@H](CCC)[C@@]54OC(=O)C5=C4CCC=C5)[C@@H]3[C@H]21.
What is the InChIKey of CID 139048827?
The InChIKey is LCFSNWRFLLDWMT-SUOPZBGLSA-N. The full InChI is InChI=1S/C36H42O6/c1-4-7-14-27-22-16-15-19-20-17-18-26-31(29(20)28(19)30(22)33(38)40-27)34(39)42-36(26)25(11-6-3)24(10-5-2)35(36)23-13-9-8-12-21(23)32(37)41-35/h8,12,14,19-20,24-25,28-29H,4-7,9-11,13,15-18H2,1-3H3/b27-14-/t19-,20+,24-,25-,28-,29+,35-,36+/m1/s1.
What are the key properties of CID 139048827?
CID 139048827 has a molecular weight of 570.73 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139048827 is sourced from PubChem (CID 139048827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).