CID 158016640

C29H40O4 — CID 158016640

IUPAC—
SMILESCC1CCC(Oc2ccc([C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1
InChIInChI=1S/C29H40O4/c1-19-4-8-26(9-5-19)30-27-10-6-22(7-11-27)23-3-2-12-28(18-23)31-29(33-32-28)24-14-20-13-21(16-24)17-25(29)15-20/h6-7,10-11,19-21,23-26H,2-5,8-9,12-18H2,1H3/t19?,20?,21?,23-,24?,25?,26?,28-,29?/m1/s1
InChIKeyLPGHIXFGYLFLMZ-ZDUDZWCHSA-N
MW452.64 g/mol
LogP7.13
Rot. Bonds3

About CID 158016640

CID 158016640 (PubChem CID 158016640) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol.

Molecular Properties

Compound NameCID 158016640
PubChem CID158016640
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name—
SMILESCC1CCC(Oc2ccc([C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1
InChIInChI=1S/C29H40O4/c1-19-4-8-26(9-5-19)30-27-10-6-22(7-11-27)23-3-2-12-28(18-23)31-29(33-32-28)24-14-20-13-21(16-24)17-25(29)15-20/h6-7,10-11,19-21,23-26H,2-5,8-9,12-18H2,1H3/t19?,20?,21?,23-,24?,25?,26?,28-,29?/m1/s1
InChIKeyLPGHIXFGYLFLMZ-ZDUDZWCHSA-N
XLogP7.13
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158016640?
The IUPAC name of CID 158016640 (CID 158016640) is not available.
What is the SMILES notation for CID 158016640?
The canonical SMILES for CID 158016640 is CC1CCC(Oc2ccc([C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.
What is the InChIKey of CID 158016640?
The InChIKey is LPGHIXFGYLFLMZ-ZDUDZWCHSA-N. The full InChI is InChI=1S/C29H40O4/c1-19-4-8-26(9-5-19)30-27-10-6-22(7-11-27)23-3-2-12-28(18-23)31-29(33-32-28)24-14-20-13-21(16-24)17-25(29)15-20/h6-7,10-11,19-21,23-26H,2-5,8-9,12-18H2,1H3/t19?,20?,21?,23-,24?,25?,26?,28-,29?/m1/s1.
What are the key properties of CID 158016640?
CID 158016640 has a molecular weight of 452.64 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158016640 is sourced from PubChem (CID 158016640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).