CID 142888352

C27H36O4 — CID 142888352

IUPAC—
SMILESCC1(C)COC2(C=C3C=CC4C(=CCC5(C)C4CC[C@@]54CCC(=O)O4)C3(C)CC2)OC1
InChIInChI=1S/C27H36O4/c1-23(2)16-29-27(30-17-23)14-13-24(3)18(15-27)5-6-19-20(24)7-10-25(4)21(19)8-11-26(25)12-9-22(28)31-26/h5-7,15,19,21H,8-14,16-17H2,1-4H3/t19?,21?,24?,25?,26-/m1/s1
InChIKeyUKLSWLBSGYNOPX-RUKJGSFHSA-N
MW424.58 g/mol
LogP5.49
Rot. Bonds

About CID 142888352

CID 142888352 (PubChem CID 142888352) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol.

Molecular Properties

Compound NameCID 142888352
PubChem CID142888352
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name—
SMILESCC1(C)COC2(C=C3C=CC4C(=CCC5(C)C4CC[C@@]54CCC(=O)O4)C3(C)CC2)OC1
InChIInChI=1S/C27H36O4/c1-23(2)16-29-27(30-17-23)14-13-24(3)18(15-27)5-6-19-20(24)7-10-25(4)21(19)8-11-26(25)12-9-22(28)31-26/h5-7,15,19,21H,8-14,16-17H2,1-4H3/t19?,21?,24?,25?,26-/m1/s1
InChIKeyUKLSWLBSGYNOPX-RUKJGSFHSA-N
XLogP5.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
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 142888352?
The IUPAC name of CID 142888352 (CID 142888352) is not available.
What is the SMILES notation for CID 142888352?
The canonical SMILES for CID 142888352 is CC1(C)COC2(C=C3C=CC4C(=CCC5(C)C4CC[C@@]54CCC(=O)O4)C3(C)CC2)OC1.
What is the InChIKey of CID 142888352?
The InChIKey is UKLSWLBSGYNOPX-RUKJGSFHSA-N. The full InChI is InChI=1S/C27H36O4/c1-23(2)16-29-27(30-17-23)14-13-24(3)18(15-27)5-6-19-20(24)7-10-25(4)21(19)8-11-26(25)12-9-22(28)31-26/h5-7,15,19,21H,8-14,16-17H2,1-4H3/t19?,21?,24?,25?,26-/m1/s1.
What are the key properties of CID 142888352?
CID 142888352 has a molecular weight of 424.58 g/mol, XLogP of 5.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142888352 is sourced from PubChem (CID 142888352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).