15H-cyclopenta[a]phenanthren-17-yl octanoate

C25H26O2 — CID 140607676

IUPAC15H-cyclopenta[a]phenanthren-17-yl octanoate
SMILESCCCCCCCC(=O)OC1=CCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C25H26O2/c1-2-3-4-5-6-11-25(26)27-24-17-16-22-21-13-12-18-9-7-8-10-19(18)20(21)14-15-23(22)24/h7-10,12-15,17H,2-6,11,16H2,1H3
InChIKeyGBBHZQGFZBJXRW-UHFFFAOYSA-N
MW358.48 g/mol
LogP6.79
Rot. Bonds7

About 15H-cyclopenta[a]phenanthren-17-yl octanoate

15H-cyclopenta[a]phenanthren-17-yl octanoate (PubChem CID 140607676) has the molecular formula C25H26O2 and a molecular weight of 358.48 g/mol. Its IUPAC name is 15H-cyclopenta[a]phenanthren-17-yl octanoate.

Molecular Properties

Compound Name15H-cyclopenta[a]phenanthren-17-yl octanoate
PubChem CID140607676
Molecular FormulaC25H26O2
Molecular Weight358.48 g/mol
Exact Mass358.19
IUPAC Name15H-cyclopenta[a]phenanthren-17-yl octanoate
SMILESCCCCCCCC(=O)OC1=CCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C25H26O2/c1-2-3-4-5-6-11-25(26)27-24-17-16-22-21-13-12-18-9-7-8-10-19(18)20(21)14-15-23(22)24/h7-10,12-15,17H,2-6,11,16H2,1H3
InChIKeyGBBHZQGFZBJXRW-UHFFFAOYSA-N
XLogP6.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

15H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90303427
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
(10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate
CID 153323294
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(3-fluoro-1H-indol-2-yl) octanoate
CID 66912382
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate
CID 137441026
CID 87547909
CID 87547909
pyren-1-yl pentanoate
CID 174878717
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
heptane;phenanthrene
CID 157482146

Frequently Asked Questions

What is the IUPAC name of 15H-cyclopenta[a]phenanthren-17-yl octanoate?
The IUPAC name of 15H-cyclopenta[a]phenanthren-17-yl octanoate (CID 140607676) is 15H-cyclopenta[a]phenanthren-17-yl octanoate.
What is the SMILES notation for 15H-cyclopenta[a]phenanthren-17-yl octanoate?
The canonical SMILES for 15H-cyclopenta[a]phenanthren-17-yl octanoate is CCCCCCCC(=O)OC1=CCc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 15H-cyclopenta[a]phenanthren-17-yl octanoate?
The InChIKey is GBBHZQGFZBJXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O2/c1-2-3-4-5-6-11-25(26)27-24-17-16-22-21-13-12-18-9-7-8-10-19(18)20(21)14-15-23(22)24/h7-10,12-15,17H,2-6,11,16H2,1H3.
What are the key properties of 15H-cyclopenta[a]phenanthren-17-yl octanoate?
15H-cyclopenta[a]phenanthren-17-yl octanoate has a molecular weight of 358.48 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15H-cyclopenta[a]phenanthren-17-yl octanoate is sourced from PubChem (CID 140607676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).